4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile

C15H29N3 — CID 63028319

IUPAC4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(C)C1CCCC(C)C1
InChIInChI=1S/C15H29N3/c1-4-9-17-14(12-16)8-10-18(3)15-7-5-6-13(2)11-15/h13-15,17H,4-11H2,1-3H3
InChIKeyBYIOFIPQGCPUQL-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.78
Rot. Bonds7

About 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile

4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile (PubChem CID 63028319) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile
PubChem CID63028319
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(C)C1CCCC(C)C1
InChIInChI=1S/C15H29N3/c1-4-9-17-14(12-16)8-10-18(3)15-7-5-6-13(2)11-15/h13-15,17H,4-11H2,1-3H3
InChIKeyBYIOFIPQGCPUQL-UHFFFAOYSA-N
XLogP2.78
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile?
The IUPAC name of 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile (CID 63028319) is 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile is CCCNC(C#N)CCN(C)C1CCCC(C)C1.
What is the InChIKey of 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile?
The InChIKey is BYIOFIPQGCPUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-4-9-17-14(12-16)8-10-18(3)15-7-5-6-13(2)11-15/h13-15,17H,4-11H2,1-3H3.
What are the key properties of 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile?
4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile has a molecular weight of 251.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).