N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C16H15BrN4O2 — CID 6266969

IUPACN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OC
InChIInChI=1S/C16H15BrN4O2/c1-22-14-8-10(7-11(17)15(14)23-2)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9H,1-2H3,(H2,19,20,21)/b18-9-
InChIKeyXTCCLVBOLMMZLF-NVMNQCDNSA-N
MW375.23 g/mol
LogP3.79
Rot. Bonds5

About N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 6266969) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID6266969
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC NameN-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OC
InChIInChI=1S/C16H15BrN4O2/c1-22-14-8-10(7-11(17)15(14)23-2)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9H,1-2H3,(H2,19,20,21)/b18-9-
InChIKeyXTCCLVBOLMMZLF-NVMNQCDNSA-N
XLogP3.79
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 126056124
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
3-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 6004069
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 3712194
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
N-[(E)-(4-methylphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 14088787
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505059

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 6266969) is N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is XTCCLVBOLMMZLF-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-22-14-8-10(7-11(17)15(14)23-2)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9H,1-2H3,(H2,19,20,21)/b18-9-.
What are the key properties of N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 375.23 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 6266969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).