3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile

C17H24N2 — CID 64533581

IUPAC3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile
SMILESCC1CCCC(NCC(C#N)c2ccccc2)C1C
InChIInChI=1S/C17H24N2/c1-13-7-6-10-17(14(13)2)19-12-16(11-18)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,19H,6-7,10,12H2,1-2H3
InChIKeyCESSHXNPUALWES-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.71
Rot. Bonds4

About 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile

3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile (PubChem CID 64533581) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile
PubChem CID64533581
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile
SMILESCC1CCCC(NCC(C#N)c2ccccc2)C1C
InChIInChI=1S/C17H24N2/c1-13-7-6-10-17(14(13)2)19-12-16(11-18)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,19H,6-7,10,12H2,1-2H3
InChIKeyCESSHXNPUALWES-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile (CID 64533581) is 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile is CC1CCCC(NCC(C#N)c2ccccc2)C1C.
What is the InChIKey of 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile?
The InChIKey is CESSHXNPUALWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-7-6-10-17(14(13)2)19-12-16(11-18)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,19H,6-7,10,12H2,1-2H3.
What are the key properties of 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile?
3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile has a molecular weight of 256.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile is sourced from PubChem (CID 64533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).