2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile

C18H26N2O — CID 43614065

IUPAC2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)C1CCCCCC1
InChIInChI=1S/C18H26N2O/c1-20(17-10-4-2-3-5-11-17)13-8-14-21-18-12-7-6-9-16(18)15-19/h6-7,9,12,17H,2-5,8,10-11,13-14H2,1H3
InChIKeyXGYMCKMEOVXIOC-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile

2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile (PubChem CID 43614065) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
PubChem CID43614065
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)C1CCCCCC1
InChIInChI=1S/C18H26N2O/c1-20(17-10-4-2-3-5-11-17)13-8-14-21-18-12-7-6-9-16(18)15-19/h6-7,9,12,17H,2-5,8,10-11,13-14H2,1H3
InChIKeyXGYMCKMEOVXIOC-UHFFFAOYSA-N
XLogP3.98
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile 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

2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
2-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]benzonitrile
CID 43569118
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 113223270
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
2-[2-(cyclopentylmethylsulfinyl)ethoxy]benzonitrile
CID 64698974
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile (CID 43614065) is 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile is CN(CCCOc1ccccc1C#N)C1CCCCCC1.
What is the InChIKey of 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile?
The InChIKey is XGYMCKMEOVXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-20(17-10-4-2-3-5-11-17)13-8-14-21-18-12-7-6-9-16(18)15-19/h6-7,9,12,17H,2-5,8,10-11,13-14H2,1H3.
What are the key properties of 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile?
2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43614065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).