2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile

C16H22N2O — CID 55114661

IUPAC2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile
SMILESCOCc1cccc(NC2CCCCCC2C#N)c1
InChIInChI=1S/C16H22N2O/c1-19-12-13-6-5-8-15(10-13)18-16-9-4-2-3-7-14(16)11-17/h5-6,8,10,14,16,18H,2-4,7,9,12H2,1H3
InChIKeyYWEMHWSCFFEIEG-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.72
Rot. Bonds4

About 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile

2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile (PubChem CID 55114661) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile
PubChem CID55114661
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile
SMILESCOCc1cccc(NC2CCCCCC2C#N)c1
InChIInChI=1S/C16H22N2O/c1-19-12-13-6-5-8-15(10-13)18-16-9-4-2-3-7-14(16)11-17/h5-6,8,10,14,16,18H,2-4,7,9,12H2,1H3
InChIKeyYWEMHWSCFFEIEG-UHFFFAOYSA-N
XLogP3.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(methoxymethyl)anilino]cycloheptane-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

trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol
CID 94220643
3-(methoxymethyl)-N-(2-methylcyclopentyl)aniline
CID 65044502
2-(3-chloroanilino)cycloheptane-1-carbonitrile
CID 62743508
2-anilinocycloheptane-1-carbonitrile
CID 62741640
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-(4-methoxyanilino)cycloheptane-1-carbonitrile
CID 55114320
2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
CID 62741164
N-(2,5-dimethylcyclohexyl)-3-(methoxymethyl)aniline
CID 64762986
2-(4-propoxyanilino)cycloheptane-1-carbonitrile
CID 62742838
N-(3-methoxycyclobutyl)-3-(methoxymethyl)aniline
CID 104870383
2-[(3-fluorophenyl)methylamino]cyclohexane-1-carbonitrile
CID 62743024
N-[3-(methoxymethyl)phenyl]-1-methylazepan-4-amine
CID 65070554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile (CID 55114661) is 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile is COCc1cccc(NC2CCCCCC2C#N)c1.
What is the InChIKey of 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile?
The InChIKey is YWEMHWSCFFEIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-19-12-13-6-5-8-15(10-13)18-16-9-4-2-3-7-14(16)11-17/h5-6,8,10,14,16,18H,2-4,7,9,12H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile?
2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 55114661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).