2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C17H32N2O — CID 62985705

IUPAC2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N(C)CCCOC)C1
InChIInChI=1S/C17H32N2O/c1-6-17(2,3)15-9-8-14(13-18)16(12-15)19(4)10-7-11-20-5/h14-16H,6-12H2,1-5H3
InChIKeyOXQOSXYXYPSRMU-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.70
Rot. Bonds7

About 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 62985705) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID62985705
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N(C)CCCOC)C1
InChIInChI=1S/C17H32N2O/c1-6-17(2,3)15-9-8-14(13-18)16(12-15)19(4)10-7-11-20-5/h14-16H,6-12H2,1-5H3
InChIKeyOXQOSXYXYPSRMU-UHFFFAOYSA-N
XLogP3.70
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-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

4-(2-methylbutan-2-yl)-2-[methyl(3-methylbutyl)amino]cyclohexane-1-carbonitrile
CID 63513627
2-[2-hydroxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55060778
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55259199
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
CID 63693484
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 81056596
2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505
4-(2-methylbutan-2-yl)-2-[methyl(oxan-4-yl)amino]cyclohexane-1-carbonitrile
CID 43611137
2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 64691011
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 79376641
2-[butyl(methyl)amino]-4-ethylcyclohexane-1-carbonitrile
CID 43291631
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
CID 43292743
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 62985705) is 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(N(C)CCCOC)C1.
What is the InChIKey of 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is OXQOSXYXYPSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-6-17(2,3)15-9-8-14(13-18)16(12-15)19(4)10-7-11-20-5/h14-16H,6-12H2,1-5H3.
What are the key properties of 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 280.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62985705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).