3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile

C13H25N3 — CID 79468498

IUPAC3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCC(N)CC1
InChIInChI=1S/C13H25N3/c1-11(2)10-16(9-3-8-14)13-6-4-12(15)5-7-13/h11-13H,3-7,9-10,15H2,1-2H3
InChIKeyKWRJVZIVNMKAAR-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.13
Rot. Bonds5

About 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile

3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile (PubChem CID 79468498) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile
PubChem CID79468498
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCC(N)CC1
InChIInChI=1S/C13H25N3/c1-11(2)10-16(9-3-8-14)13-6-4-12(15)5-7-13/h11-13H,3-7,9-10,15H2,1-2H3
InChIKeyKWRJVZIVNMKAAR-UHFFFAOYSA-N
XLogP2.13
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile (CID 79468498) is 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile?
The InChIKey is KWRJVZIVNMKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-11(2)10-16(9-3-8-14)13-6-4-12(15)5-7-13/h11-13H,3-7,9-10,15H2,1-2H3.
What are the key properties of 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile?
3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 79468498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).