(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine

C17H17ClN2O — CID 129383877

IUPAC(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine
SMILESC[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1noc2ccccc12
InChIInChI=1S/C17H17ClN2O/c1-11(19)15(10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-16(14)21-20-17/h2-9,11,15H,10,19H2,1H3/t11-,15+/m0/s1
InChIKeyAZTWGMCAKUVDPM-XHDPSFHLSA-N
MW300.79 g/mol
LogP4.15
Rot. Bonds4

About (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine

(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine (PubChem CID 129383877) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine
PubChem CID129383877
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine
SMILESC[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1noc2ccccc12
InChIInChI=1S/C17H17ClN2O/c1-11(19)15(10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-16(14)21-20-17/h2-9,11,15H,10,19H2,1H3/t11-,15+/m0/s1
InChIKeyAZTWGMCAKUVDPM-XHDPSFHLSA-N
XLogP4.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-amine
CID 19073696
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
3-(4-bromophenyl)-4-(4-chlorophenyl)butan-2-amine
CID 19073662
1-(4-chlorophenyl)propan-2-amine
CID 3127
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830
1-(1,2-benzoxazol-3-yl)-2-methylpropane-1-sulfonamide
CID 162436350
4-(4-chlorophenyl)-3-(4-naphthalen-2-ylphenyl)butan-2-amine
CID 19073683
3-(5-bromo-2-pyridinyl)-4-(4-chlorophenyl)butan-2-amine
CID 22270641
4-(4-chlorophenyl)-3-fluorobutan-2-amine
CID 105454010
1-[2-(1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 15550302

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine?
The IUPAC name of (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine (CID 129383877) is (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine?
The canonical SMILES for (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine is C[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1noc2ccccc12.
What is the InChIKey of (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine?
The InChIKey is AZTWGMCAKUVDPM-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11(19)15(10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-16(14)21-20-17/h2-9,11,15H,10,19H2,1H3/t11-,15+/m0/s1.
What are the key properties of (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine?
(2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine has a molecular weight of 300.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-amine is sourced from PubChem (CID 129383877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).