4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile

C17H18N2O — CID 114480278

IUPAC4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)c(C)c1
InChIInChI=1S/C17H18N2O/c1-12-8-14(10-18)4-5-15(12)11-19-17-7-6-16(20-3)9-13(17)2/h4-9,19H,11H2,1-3H3
InChIKeyLHJVPLXOZFKRRV-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.80
Rot. Bonds4

About 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile

4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114480278) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID114480278
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)c(C)c1
InChIInChI=1S/C17H18N2O/c1-12-8-14(10-18)4-5-15(12)11-19-17-7-6-16(20-3)9-13(17)2/h4-9,19H,11H2,1-3H3
InChIKeyLHJVPLXOZFKRRV-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103953018
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile (CID 114480278) is 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile is COc1ccc(NCc2ccc(C#N)cc2C)c(C)c1.
What is the InChIKey of 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is LHJVPLXOZFKRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-8-14(10-18)4-5-15(12)11-19-17-7-6-16(20-3)9-13(17)2/h4-9,19H,11H2,1-3H3.
What are the key properties of 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile?
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).