4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile

C16H15N3O3 — CID 16960028

IUPAC4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
SMILESCOc1cccc(CN(C)c2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c1-18(11-13-4-3-5-14(8-13)22-2)15-7-6-12(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3
InChIKeyWVNQHQCSRBXJSD-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.11
Rot. Bonds5

About 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile

4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile (PubChem CID 16960028) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
PubChem CID16960028
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
SMILESCOc1cccc(CN(C)c2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O3/c1-18(11-13-4-3-5-14(8-13)22-2)15-7-6-12(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3
InChIKeyWVNQHQCSRBXJSD-UHFFFAOYSA-N
XLogP3.11
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
CID 114880703
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile (CID 16960028) is 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile is COc1cccc(CN(C)c2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile?
The InChIKey is WVNQHQCSRBXJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-18(11-13-4-3-5-14(8-13)22-2)15-7-6-12(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile?
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 16960028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).