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BIRM 271

CAT: 0127-BUP05352-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05352-02Size:10 mg
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CAS Number
149106-77-4
Purity
=98%
Smiles
N([C@H](CC1CCCCC1)C2=CC=CC=N2)C=3OC=4C(N3)=CC(C)=CC4

Chemical Information

N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CAS Number149106-77-4
PubChem CID9862559
IUPAC NameN-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
Molecular FormulaC21H25N3O
Molecular Weight335.4
XLogP6
Topological Polar Surface Area51
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity412
SMILES
CC1=CC2=C(C=C1)OC(=N2)N[C@H](CC3CCCCC3)C4=CC=CC=N4
InChI
InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)/t18-/m1/s1
InChIKey
RVXKHAITGKBBAC-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CAS: 149106-77-4
CID: 9862559
Formula: C21H25N3O
MW: 335.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.4
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass335.199762429
Monoisotopic Mass335.199762429
Topological Polar Surface Area51 Ų
Heavy Atom Count25
Formal Charge0
Complexity412
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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