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

C18H22N3O2+ — CID 51373449

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1OC
InChIInChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3/p+1
InChIKeyGAHJUOIVAKWIIW-UHFFFAOYSA-O
MW312.39 g/mol
LogP2.93
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (PubChem CID 51373449) has the molecular formula C18H22N3O2+ and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
PubChem CID51373449
Molecular FormulaC18H22N3O2+
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1OC
InChIInChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3/p+1
InChIKeyGAHJUOIVAKWIIW-UHFFFAOYSA-O
XLogP2.93
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373666
N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373455
N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
CID 591998
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
N-[(3,4-dimethoxyphenyl)methyl]-1-methylindol-5-amine
CID 82538657
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
N-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-3,4-dimethylaniline
CID 39455864

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (CID 51373449) is N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is COc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The InChIKey is GAHJUOIVAKWIIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3/p+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine has a molecular weight of 312.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is sourced from PubChem (CID 51373449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).