2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile

C17H18N2O3 — CID 43825981

IUPAC2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C17H18N2O3/c1-20-15-8-14(9-16(21-2)17(15)22-3)19-11-13-7-5-4-6-12(13)10-18/h4-9,19H,11H2,1-3H3
InChIKeyNWZUSEWSZKUYAV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile

2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile (PubChem CID 43825981) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
PubChem CID43825981
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C17H18N2O3/c1-20-15-8-14(9-16(21-2)17(15)22-3)19-11-13-7-5-4-6-12(13)10-18/h4-9,19H,11H2,1-3H3
InChIKeyNWZUSEWSZKUYAV-UHFFFAOYSA-N
XLogP3.20
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
CID 47077690
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
CID 103745125
2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile
CID 43686871
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
CID 56800878
2-[(3-chloroanilino)methyl]benzonitrile
CID 28580577
N-[(5-amino-2-methoxyphenyl)methyl]-3,4,5-trimethoxyaniline
CID 142222409

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile (CID 43825981) is 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile is COc1cc(NCc2ccccc2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile?
The InChIKey is NWZUSEWSZKUYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-20-15-8-14(9-16(21-2)17(15)22-3)19-11-13-7-5-4-6-12(13)10-18/h4-9,19H,11H2,1-3H3.
What are the key properties of 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile?
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile has a molecular weight of 298.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 43825981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).