3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile

C18H26N2 — CID 64536641

IUPAC3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile
SMILESCC1CCCC(CCNCC(C#N)c2ccccc2)C1
InChIInChI=1S/C18H26N2/c1-15-6-5-7-16(12-15)10-11-20-14-18(13-19)17-8-3-2-4-9-17/h2-4,8-9,15-16,18,20H,5-7,10-12,14H2,1H3
InChIKeyGVXZIGFIGZNVOH-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.10
Rot. Bonds6

About 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile

3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile (PubChem CID 64536641) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile
PubChem CID64536641
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile
SMILESCC1CCCC(CCNCC(C#N)c2ccccc2)C1
InChIInChI=1S/C18H26N2/c1-15-6-5-7-16(12-15)10-11-20-14-18(13-19)17-8-3-2-4-9-17/h2-4,8-9,15-16,18,20H,5-7,10-12,14H2,1H3
InChIKeyGVXZIGFIGZNVOH-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile?
The IUPAC name of 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile (CID 64536641) is 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile is CC1CCCC(CCNCC(C#N)c2ccccc2)C1.
What is the InChIKey of 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile?
The InChIKey is GVXZIGFIGZNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-15-6-5-7-16(12-15)10-11-20-14-18(13-19)17-8-3-2-4-9-17/h2-4,8-9,15-16,18,20H,5-7,10-12,14H2,1H3.
What are the key properties of 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile?
3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile has a molecular weight of 270.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylcyclohexyl)ethylamino]-2-phenylpropanenitrile is sourced from PubChem (CID 64536641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).