3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile

C16H22N2O — CID 107467038

IUPAC3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CC(C)(C)CC1C
InChIInChI=1S/C16H22N2O/c1-11-8-16(2,3)9-13(11)18-15-12(10-17)6-5-7-14(15)19-4/h5-7,11,13,18H,8-9H2,1-4H3
InChIKeyYQDIVYVDQPCDBD-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.80
Rot. Bonds3

About 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile

3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile (PubChem CID 107467038) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
PubChem CID107467038
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CC(C)(C)CC1C
InChIInChI=1S/C16H22N2O/c1-11-8-16(2,3)9-13(11)18-15-12(10-17)6-5-7-14(15)19-4/h5-7,11,13,18H,8-9H2,1-4H3
InChIKeyYQDIVYVDQPCDBD-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
2-[(4-hydroxycyclohexyl)amino]-3-methoxybenzonitrile
CID 107466646
3-methoxy-2-[(2-methylsulfonylcyclopentyl)amino]benzonitrile
CID 107466799
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methoxybenzonitrile
CID 107466723
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
CID 107467134
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
CID 107466643
6-chloro-N-(2,4,4-trimethylcyclopentyl)pyridin-2-amine
CID 106662703
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile (CID 107467038) is 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile is COc1cccc(C#N)c1NC1CC(C)(C)CC1C.
What is the InChIKey of 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The InChIKey is YQDIVYVDQPCDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-8-16(2,3)9-13(11)18-15-12(10-17)6-5-7-14(15)19-4/h5-7,11,13,18H,8-9H2,1-4H3.
What are the key properties of 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 107467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).