N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine

C16H16ClN3 — CID 65028861

IUPACN-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
SMILESClCC(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H16ClN3/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H2,18,19,20)
InChIKeyWGAKWAREGCJUTC-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.82
Rot. Bonds5

About N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine

N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine (PubChem CID 65028861) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
PubChem CID65028861
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
SMILESClCC(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H16ClN3/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H2,18,19,20)
InChIKeyWGAKWAREGCJUTC-UHFFFAOYSA-N
XLogP3.82
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine
CID 106153820
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-3-phenylpropan-1-ol
CID 103294929
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 65029170
2-(1,3-diphenylpropan-2-yl)-1H-benzimidazole
CID 139651881
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
N-[[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]methyl]-1H-benzimidazol-2-amine
CID 101271136
2-N-(1H-benzimidazol-2-yl)-3-methylbutane-1,2-diamine
CID 65191883
N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide
CID 15946590
N-(1-pyridin-2-ylethyl)-1H-benzimidazol-2-amine
CID 60724163
N-(1H-benzimidazol-2-yl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79586327
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyrimidin-2-amine
CID 65029433

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine (CID 65028861) is N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine is ClCC(Cc1ccccc1)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine?
The InChIKey is WGAKWAREGCJUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H2,18,19,20).
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine?
N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine has a molecular weight of 285.78 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 65028861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).