1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine

C17H16BrN3 — CID 62494124

IUPAC1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C1CC1)n2Cc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3/c18-13-3-1-2-11(8-13)10-21-16-7-6-14(19)9-15(16)20-17(21)12-4-5-12/h1-3,6-9,12H,4-5,10,19H2
InChIKeyKAMSLYPTRWDKHK-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.31
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine

1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine (PubChem CID 62494124) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine
PubChem CID62494124
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C1CC1)n2Cc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3/c18-13-3-1-2-11(8-13)10-21-16-7-6-14(19)9-15(16)20-17(21)12-4-5-12/h1-3,6-9,12H,4-5,10,19H2
InChIKeyKAMSLYPTRWDKHK-UHFFFAOYSA-N
XLogP4.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-(pyridin-3-ylmethyl)benzimidazol-5-amine
CID 62506035
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965073
2-cyclopropyl-1-(2,2-difluoroethyl)benzimidazol-5-amine
CID 113304084
2-cyclopropyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazol-5-amine
CID 79360961
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
CID 17005304
2-cyclopentyl-1-ethylbenzimidazol-5-amine
CID 82391011
2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
CID 63958490
2-cyclopropyl-1-(2-propan-2-yloxyethyl)benzimidazol-5-amine
CID 104765893
2-cyclopropyl-1-(2-piperidin-1-ylethyl)benzimidazol-5-amine
CID 62507722
3-(5-amino-2-cyclopropylbenzimidazol-1-yl)propanamide
CID 62507866
1-(4-bromo-2-methylphenyl)-2-cyclopropylbenzimidazol-5-amine
CID 63497745
2-cyclopropyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzimidazol-5-amine
CID 106376366

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine (CID 62494124) is 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine is Nc1ccc2c(c1)nc(C1CC1)n2Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine?
The InChIKey is KAMSLYPTRWDKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-13-3-1-2-11(8-13)10-21-16-7-6-14(19)9-15(16)20-17(21)12-4-5-12/h1-3,6-9,12H,4-5,10,19H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine?
1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine has a molecular weight of 342.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-cyclopropylbenzimidazol-5-amine is sourced from PubChem (CID 62494124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).