4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine

C12H22N2 — CID 79111232

IUPAC4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCC#CCN(C)C1CCC(NC)CC1
InChIInChI=1S/C12H22N2/c1-4-5-10-14(3)12-8-6-11(13-2)7-9-12/h11-13H,6-10H2,1-3H3
InChIKeyJDARCJPAHKVOSP-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.47
Rot. Bonds3

About 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine

4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 79111232) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID79111232
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCC#CCN(C)C1CCC(NC)CC1
InChIInChI=1S/C12H22N2/c1-4-5-10-14(3)12-8-6-11(13-2)7-9-12/h11-13H,6-10H2,1-3H3
InChIKeyJDARCJPAHKVOSP-UHFFFAOYSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine (CID 79111232) is 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine is CC#CCN(C)C1CCC(NC)CC1.
What is the InChIKey of 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is JDARCJPAHKVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-5-10-14(3)12-8-6-11(13-2)7-9-12/h11-13H,6-10H2,1-3H3.
What are the key properties of 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine?
4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 194.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-but-2-ynyl-1-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).