4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine

C12H21N — CID 144740553

IUPAC4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine
SMILESCCC#CC1CCC(N(C)C)CC1
InChIInChI=1S/C12H21N/c1-4-5-6-11-7-9-12(10-8-11)13(2)3/h11-12H,4,7-10H2,1-3H3
InChIKeyRAIPIAAFWPRECW-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.52
Rot. Bonds1

About 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine

4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine (PubChem CID 144740553) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine
PubChem CID144740553
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine
SMILESCCC#CC1CCC(N(C)C)CC1
InChIInChI=1S/C12H21N/c1-4-5-6-11-7-9-12(10-8-11)13(2)3/h11-12H,4,7-10H2,1-3H3
InChIKeyRAIPIAAFWPRECW-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine (CID 144740553) is 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine is CCC#CC1CCC(N(C)C)CC1.
What is the InChIKey of 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine?
The InChIKey is RAIPIAAFWPRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-6-11-7-9-12(10-8-11)13(2)3/h11-12H,4,7-10H2,1-3H3.
What are the key properties of 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine?
4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 144740553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).