2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine

C16H16BrN3 — CID 66526967

IUPAC2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine
SMILESBrc1cccc(CNCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H16BrN3/c17-13-5-3-4-12(10-13)11-18-9-8-16-19-14-6-1-2-7-15(14)20-16/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyNVDAJLOAXOINIA-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.66
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine

2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine (PubChem CID 66526967) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine
PubChem CID66526967
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine
SMILESBrc1cccc(CNCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H16BrN3/c17-13-5-3-4-12(10-13)11-18-9-8-16-19-14-6-1-2-7-15(14)20-16/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyNVDAJLOAXOINIA-UHFFFAOYSA-N
XLogP3.66
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.66
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

2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N,N-diethylaniline
CID 124824368
N-[2-(1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 82336831
2-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66526848
2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955
2-(1H-benzimidazol-2-yl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine
CID 66526963
3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527310
4-[2-(1H-benzimidazol-2-yl)ethylamino]butan-1-ol
CID 83960714
N-[2-(1H-benzimidazol-2-yl)ethyl]pentan-1-amine
CID 82336874

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine (CID 66526967) is 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine is Brc1cccc(CNCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The InChIKey is NVDAJLOAXOINIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c17-13-5-3-4-12(10-13)11-18-9-8-16-19-14-6-1-2-7-15(14)20-16/h1-7,10,18H,8-9,11H2,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine?
2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine has a molecular weight of 330.23 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[(3-bromophenyl)methyl]ethanamine is sourced from PubChem (CID 66526967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).