1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile

C16H22N2O — CID 106661422

IUPAC1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CC(C)(C)CC2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-9-15(2,3)10-16(12,11-17)18-13-5-7-14(19-4)8-6-13/h5-8,12,18H,9-10H2,1-4H3
InChIKeyVTHJFFDYTZZOPH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile

1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile (PubChem CID 106661422) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
PubChem CID106661422
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CC(C)(C)CC2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-9-15(2,3)10-16(12,11-17)18-13-5-7-14(19-4)8-6-13/h5-8,12,18H,9-10H2,1-4H3
InChIKeyVTHJFFDYTZZOPH-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile 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

1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64756359
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81302786
3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
CID 64624840
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 60987198
3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
CID 64906486
2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carbonitrile
CID 106661469
N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-4-methoxyaniline
CID 115999128
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961016
1-methoxy-4-(1,3,3,5-tetramethylcyclohexyl)benzene
CID 20692114
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-3-methoxyaniline
CID 106663198

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile (CID 106661422) is 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile is COc1ccc(NC2(C#N)CC(C)(C)CC2C)cc1.
What is the InChIKey of 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile?
The InChIKey is VTHJFFDYTZZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-9-15(2,3)10-16(12,11-17)18-13-5-7-14(19-4)8-6-13/h5-8,12,18H,9-10H2,1-4H3.
What are the key properties of 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile?
1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 106661422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).