N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine

C17H20N3O+ — CID 51373666

IUPACN-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1
InChIInChI=1S/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3/p+1
InChIKeyJXCZXKMJBLPFEY-UHFFFAOYSA-O
MW282.37 g/mol
LogP2.92
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine

N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (PubChem CID 51373666) has the molecular formula C17H20N3O+ and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
PubChem CID51373666
Molecular FormulaC17H20N3O+
Molecular Weight282.37 g/mol
Exact Mass282.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1
InChIInChI=1S/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3/p+1
InChIKeyJXCZXKMJBLPFEY-UHFFFAOYSA-O
XLogP2.92
TPSA40.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373455
N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373449
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
CID 139827139
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (CID 51373666) is N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is COc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The InChIKey is JXCZXKMJBLPFEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3/p+1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine has a molecular weight of 282.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is sourced from PubChem (CID 51373666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).