2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile

C16H13BrN4 — CID 115557365

IUPAC2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C16H13BrN4/c17-12-6-5-11(9-13(12)19)10-21-15-4-2-1-3-14(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2
InChIKeyYYNMPFHCWNGRRO-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.50
Rot. Bonds3

About 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile

2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile (PubChem CID 115557365) has the molecular formula C16H13BrN4 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
PubChem CID115557365
Molecular FormulaC16H13BrN4
Molecular Weight341.21 g/mol
Exact Mass340.03
IUPAC Name2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(Br)c(N)c1
InChIInChI=1S/C16H13BrN4/c17-12-6-5-11(9-13(12)19)10-21-15-4-2-1-3-14(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2
InChIKeyYYNMPFHCWNGRRO-UHFFFAOYSA-N
XLogP3.50
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638084
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-[(3-amino-5-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 103350130
2-bromo-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 115557285
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 139624260
2-[1-[[6-(methylamino)-3-pyridinyl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640165
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[5-methyl-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82333203
2-[1-[2-(4-aminopyrazol-1-yl)ethyl]benzimidazol-2-yl]acetonitrile
CID 63641020

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile (CID 115557365) is 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1Cc1ccc(Br)c(N)c1.
What is the InChIKey of 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is YYNMPFHCWNGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4/c17-12-6-5-11(9-13(12)19)10-21-15-4-2-1-3-14(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2.
What are the key properties of 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 341.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 115557365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).