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3-Isobutylaniline

CAT: 0127-OR40688Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
131826-11-4
Synonyms
3- (2-Methylprop-1-yl) aniline
MDL Number
MFCD11934360
Purity
=95%
Smiles
CC(C)Cc1cccc(N)c1
Storage Conditions
Store at 2-8°C

Chemical Information

3-Isobutylaniline
CAS Number131826-11-4
PubChem CID19024799
IUPAC Name3-(2-methylpropyl)aniline
Molecular FormulaC10H15N
Molecular Weight149.23
XLogP2.6
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity109
SMILES
CC(C)CC1=CC(=CC=C1)N
InChI
InChI=1S/C10H15N/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8H,6,11H2,1-2H3
InChIKey
JSOMPMRZESLPSM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Isobutylaniline
CAS: 131826-11-4
CID: 19024799
Formula: C10H15N
MW: 149.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.23
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass149.120449483
Monoisotopic Mass149.120449483
Topological Polar Surface Area26 Ų
Heavy Atom Count11
Formal Charge0
Complexity109
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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