4-[(4-aminocyclohexyl)-methylamino]butanenitrile

C11H21N3 — CID 79121422

IUPAC4-[(4-aminocyclohexyl)-methylamino]butanenitrile
SMILESCN(CCCC#N)C1CCC(N)CC1
InChIInChI=1S/C11H21N3/c1-14(9-3-2-8-12)11-6-4-10(13)5-7-11/h10-11H,2-7,9,13H2,1H3
InChIKeyXQMCVXNDGPOHAF-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.49
Rot. Bonds4

About 4-[(4-aminocyclohexyl)-methylamino]butanenitrile

4-[(4-aminocyclohexyl)-methylamino]butanenitrile (PubChem CID 79121422) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-methylamino]butanenitrile
PubChem CID79121422
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-[(4-aminocyclohexyl)-methylamino]butanenitrile
SMILESCN(CCCC#N)C1CCC(N)CC1
InChIInChI=1S/C11H21N3/c1-14(9-3-2-8-12)11-6-4-10(13)5-7-11/h10-11H,2-7,9,13H2,1H3
InChIKeyXQMCVXNDGPOHAF-UHFFFAOYSA-N
XLogP1.49
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
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 4-[(4-aminocyclohexyl)-methylamino]butanenitrile?
The IUPAC name of 4-[(4-aminocyclohexyl)-methylamino]butanenitrile (CID 79121422) is 4-[(4-aminocyclohexyl)-methylamino]butanenitrile.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-methylamino]butanenitrile?
The canonical SMILES for 4-[(4-aminocyclohexyl)-methylamino]butanenitrile is CN(CCCC#N)C1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-methylamino]butanenitrile?
The InChIKey is XQMCVXNDGPOHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-14(9-3-2-8-12)11-6-4-10(13)5-7-11/h10-11H,2-7,9,13H2,1H3.
What are the key properties of 4-[(4-aminocyclohexyl)-methylamino]butanenitrile?
4-[(4-aminocyclohexyl)-methylamino]butanenitrile has a molecular weight of 195.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-methylamino]butanenitrile is sourced from PubChem (CID 79121422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).