3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline

C17H17N3O — CID 82334365

IUPAC3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline
SMILESC=CCn1c(-c2cccc(N)c2)nc2cc(OC)ccc21
InChIInChI=1S/C17H17N3O/c1-3-9-20-16-8-7-14(21-2)11-15(16)19-17(20)12-5-4-6-13(18)10-12/h3-8,10-11H,1,9,18H2,2H3
InChIKeyGROUASXGHZIIBC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.48
Rot. Bonds4

About 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline

3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline (PubChem CID 82334365) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline
PubChem CID82334365
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline
SMILESC=CCn1c(-c2cccc(N)c2)nc2cc(OC)ccc21
InChIInChI=1S/C17H17N3O/c1-3-9-20-16-8-7-14(21-2)11-15(16)19-17(20)12-5-4-6-13(18)10-12/h3-8,10-11H,1,9,18H2,2H3
InChIKeyGROUASXGHZIIBC-UHFFFAOYSA-N
XLogP3.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butyl-5-methoxybenzimidazol-2-yl)aniline
CID 82334366
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
1-prop-2-enyl-2-pyridin-3-ylbenzimidazol-5-amine
CID 83969024
1-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)butan-1-amine
CID 82334391
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
6-(2-phenyl-1-prop-2-enylbenzimidazol-5-yl)oxyhexanoic acid
CID 10292238
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
CID 82334264
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 1251822
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline (CID 82334365) is 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline is C=CCn1c(-c2cccc(N)c2)nc2cc(OC)ccc21.
What is the InChIKey of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline?
The InChIKey is GROUASXGHZIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-9-20-16-8-7-14(21-2)11-15(16)19-17(20)12-5-4-6-13(18)10-12/h3-8,10-11H,1,9,18H2,2H3.
What are the key properties of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline?
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline has a molecular weight of 279.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 82334365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).