(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine

C16H16ClN3O — CID 68939414

IUPAC(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
SMILESN[C@H](COCc1ccccc1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H16ClN3O/c17-12-6-7-14-15(8-12)20-16(19-14)13(18)10-21-9-11-4-2-1-3-5-11/h1-8,13H,9-10,18H2,(H,19,20)/t13-/m1/s1
InChIKeyJCBSDQBYACKRSR-CYBMUJFWSA-N
MW301.78 g/mol
LogP3.43
Rot. Bonds5

About (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine

(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine (PubChem CID 68939414) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
PubChem CID68939414
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
SMILESN[C@H](COCc1ccccc1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H16ClN3O/c17-12-6-7-14-15(8-12)20-16(19-14)13(18)10-21-9-11-4-2-1-3-5-11/h1-8,13H,9-10,18H2,(H,19,20)/t13-/m1/s1
InChIKeyJCBSDQBYACKRSR-CYBMUJFWSA-N
XLogP3.43
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 69312581
(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 59039113
(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine
CID 86620559
1-(5,6-dichloro-1H-benzimidazol-2-yl)-2-phenylethanamine
CID 82001742
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 66734805
1-(6-methyl-1H-benzimidazol-2-yl)-3-phenylpropan-1-amine
CID 114917404
2-(6-chloro-1H-benzimidazol-2-yl)butan-1-amine
CID 65221447
2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
2-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)ethanamine
CID 81078800
6-chloro-N-(2-phenylethyl)-1H-benzimidazol-2-amine
CID 45021337
N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58635669
benzyl (3S)-3-amino-4-[4-chloro-2-[(6-chloro-1H-benzimidazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 139915188

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The IUPAC name of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine (CID 68939414) is (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine.
What is the SMILES notation for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The canonical SMILES for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine is N[C@H](COCc1ccccc1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
The InChIKey is JCBSDQBYACKRSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-6-7-14-15(8-12)20-16(19-14)13(18)10-21-9-11-4-2-1-3-5-11/h1-8,13H,9-10,18H2,(H,19,20)/t13-/m1/s1.
What are the key properties of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine?
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine has a molecular weight of 301.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine is sourced from PubChem (CID 68939414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).