(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride

C20H17BrClN3O — CID 164915731

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C20H16BrN3O.ClH/c21-13-8-9-15(18(22)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)25-24-20;/h1-11,18H,12,22H2;1H/t18-;/m0./s1
InChIKeyDOSSIJVERPBKJJ-FERBBOLQSA-N
MW430.73 g/mol
LogP5.32
Rot. Bonds4

About (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride

(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride (PubChem CID 164915731) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
PubChem CID164915731
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C20H16BrN3O.ClH/c21-13-8-9-15(18(22)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)25-24-20;/h1-11,18H,12,22H2;1H/t18-;/m0./s1
InChIKeyDOSSIJVERPBKJJ-FERBBOLQSA-N
XLogP5.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride 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

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
(1S)-1-[3-(1,2-benzoxazol-3-yl)-4-pyridinyl]-2-pyridin-2-ylethanamine
CID 164915887
[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174200254
1-[2-(1,2-benzoxazol-3-yl)-5-methylphenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174203870
1-[2-(1,2-benzoxazol-3-yl)-3-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride
CID 174201724
1-[2-(1,2-benzoxazol-3-yl)-6-methylphenyl]-2-pyridin-2-ylethanamine
CID 174202789
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
CID 174201368
[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848047
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide
CID 164768982

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride (CID 164915731) is (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride is Cl.N[C@@H](Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
The InChIKey is DOSSIJVERPBKJJ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H16BrN3O.ClH/c21-13-8-9-15(18(22)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)25-24-20;/h1-11,18H,12,22H2;1H/t18-;/m0./s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride?
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethanamine;hydrochloride is sourced from PubChem (CID 164915731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).