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N-​Caffeoylputrescine, ​ (E) ​-

CAT: 0013-GTR19183284-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183284-02Size:25 mg
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Description
N-​Caffeoylputrescine, ​ (E) ​-
CAS Number
29554-26-5
Smiles
O=C (C=CC1=CC=C (O) C (O) =C1) NCCCCN
Molecular Formula
C13H18N2O3
Molecular Weight
250.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is a hydroxycinnamic acid.

CAS Number29554-26-5
PubChem CID439877
IUPAC NameN-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
Molecular FormulaC13H18N2O3
Molecular Weight250.29
XLogP0.8
Topological Polar Surface Area95.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity281
SMILES
C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O
InChI
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)
InChIKey
KTZNZCYTXQYEHT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
CAS: 29554-26-5
CID: 439877
Formula: C13H18N2O3
MW: 250.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.29
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass250.13174244
Monoisotopic Mass250.13174244
Topological Polar Surface Area95.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity281
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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