5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile

C17H18N2O — CID 65335959

IUPAC5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(C)ccc2C)cc1C#N
InChIInChI=1S/C17H18N2O/c1-12-4-5-13(2)16(8-12)19-11-14-6-7-17(20-3)15(9-14)10-18/h4-9,19H,11H2,1-3H3
InChIKeyNSRQNBUYNZGGOP-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.80
Rot. Bonds4

About 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile

5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65335959) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
PubChem CID65335959
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(C)ccc2C)cc1C#N
InChIInChI=1S/C17H18N2O/c1-12-4-5-13(2)16(8-12)19-11-14-6-7-17(20-3)15(9-14)10-18/h4-9,19H,11H2,1-3H3
InChIKeyNSRQNBUYNZGGOP-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

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Related Compounds

2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62308863
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylaniline
CID 43235477
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 107266262
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile (CID 65335959) is 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cc(C)ccc2C)cc1C#N.
What is the InChIKey of 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is NSRQNBUYNZGGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-4-5-13(2)16(8-12)19-11-14-6-7-17(20-3)15(9-14)10-18/h4-9,19H,11H2,1-3H3.
What are the key properties of 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile?
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile 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 5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65335959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).