3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline

C17H17N3O — CID 71601806

IUPAC3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline
SMILESCOc1cccc(Nc2cccc(Cn3ccnc3)c2)c1
InChIInChI=1S/C17H17N3O/c1-21-17-7-3-6-16(11-17)19-15-5-2-4-14(10-15)12-20-9-8-18-13-20/h2-11,13,19H,12H2,1H3
InChIKeyARFMLKFZNOTZNS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.68
Rot. Bonds5

About 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline

3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline (PubChem CID 71601806) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline
PubChem CID71601806
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline
SMILESCOc1cccc(Nc2cccc(Cn3ccnc3)c2)c1
InChIInChI=1S/C17H17N3O/c1-21-17-7-3-6-16(11-17)19-15-5-2-4-14(10-15)12-20-9-8-18-13-20/h2-11,13,19H,12H2,1H3
InChIKeyARFMLKFZNOTZNS-UHFFFAOYSA-N
XLogP3.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline?
The IUPAC name of 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline (CID 71601806) is 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline is COc1cccc(Nc2cccc(Cn3ccnc3)c2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline?
The InChIKey is ARFMLKFZNOTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-17-7-3-6-16(11-17)19-15-5-2-4-14(10-15)12-20-9-8-18-13-20/h2-11,13,19H,12H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline?
3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline has a molecular weight of 279.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline is sourced from PubChem (CID 71601806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).