4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

C16H17N3O — CID 797033

IUPAC4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)11-17-12-7-9-13(20-2)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyXTVNAPYDDICPMF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.19
Rot. Bonds4

About 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (PubChem CID 797033) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
PubChem CID797033
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)11-17-12-7-9-13(20-2)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyXTVNAPYDDICPMF-UHFFFAOYSA-N
XLogP3.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (CID 797033) is 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is COc1ccc(NCc2nc3ccccc3n2C)cc1.
What is the InChIKey of 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is XTVNAPYDDICPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)11-17-12-7-9-13(20-2)10-8-12/h3-10,17H,11H2,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).