3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile

C13H25N3 — CID 3019933

IUPAC3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile
SMILESCC1(C)CC(N)CC(C)(CNCCC#N)C1
InChIInChI=1S/C13H25N3/c1-12(2)7-11(15)8-13(3,9-12)10-16-6-4-5-14/h11,16H,4,6-10,15H2,1-3H3
InChIKeyDLHUIIYBGMZVLE-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.03
Rot. Bonds4

About 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile

3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile (PubChem CID 3019933) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile
PubChem CID3019933
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile
SMILESCC1(C)CC(N)CC(C)(CNCCC#N)C1
InChIInChI=1S/C13H25N3/c1-12(2)7-11(15)8-13(3,9-12)10-16-6-4-5-14/h11,16H,4,6-10,15H2,1-3H3
InChIKeyDLHUIIYBGMZVLE-UHFFFAOYSA-N
XLogP2.03
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile?
The IUPAC name of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile (CID 3019933) is 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile is CC1(C)CC(N)CC(C)(CNCCC#N)C1.
What is the InChIKey of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile?
The InChIKey is DLHUIIYBGMZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-12(2)7-11(15)8-13(3,9-12)10-16-6-4-5-14/h11,16H,4,6-10,15H2,1-3H3.
What are the key properties of 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile?
3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanenitrile is sourced from PubChem (CID 3019933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).