6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine

C16H16ClN3 — CID 82564399

IUPAC6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine
SMILESClc1ccc2nc(NCCCc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H16ClN3/c17-13-8-9-14-15(11-13)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyBTIFUSMYVBHWLH-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.26
Rot. Bonds5

About 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine

6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine (PubChem CID 82564399) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine
PubChem CID82564399
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine
SMILESClc1ccc2nc(NCCCc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H16ClN3/c17-13-8-9-14-15(11-13)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyBTIFUSMYVBHWLH-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-phenylethyl)-1H-benzimidazol-2-amine
CID 45021337
6-chloro-N-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82562708
6-chloro-N-(thiophen-3-ylmethyl)-1H-benzimidazol-2-amine
CID 69311089
2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
N-tert-butyl-6-chloro-1H-benzimidazol-2-amine
CID 119086306
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
N-[(3-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-amine
CID 82564361
6-chloro-N-(3-phenylpropyl)-1H-indole-2-carboxamide
CID 113207554
6-chloro-N-[(2,4-difluorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82564403
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
6-chloro-N-(5-chloro-2-methylphenyl)-1H-benzimidazol-2-amine
CID 82562664

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine?
The IUPAC name of 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine (CID 82564399) is 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine is Clc1ccc2nc(NCCCc3ccccc3)[nH]c2c1.
What is the InChIKey of 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine?
The InChIKey is BTIFUSMYVBHWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-13-8-9-14-15(11-13)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20).
What are the key properties of 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine?
6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine has a molecular weight of 285.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 82564399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).