4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine

C12H19N — CID 91031840

IUPAC4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
SMILESCC(C#CC1=CCCCC1)N(C)C
InChIInChI=1S/C12H19N/c1-11(13(2)3)9-10-12-7-5-4-6-8-12/h7,11H,4-6,8H2,1-3H3
InChIKeyVBQZEPFFKUQLNS-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.44
Rot. Bonds1

About 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine

4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine (PubChem CID 91031840) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
PubChem CID91031840
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
SMILESCC(C#CC1=CCCCC1)N(C)C
InChIInChI=1S/C12H19N/c1-11(13(2)3)9-10-12-7-5-4-6-8-12/h7,11H,4-6,8H2,1-3H3
InChIKeyVBQZEPFFKUQLNS-UHFFFAOYSA-N
XLogP2.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.44
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-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine?
The IUPAC name of 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine (CID 91031840) is 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine.
What is the SMILES notation for 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine?
The canonical SMILES for 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine is CC(C#CC1=CCCCC1)N(C)C.
What is the InChIKey of 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine?
The InChIKey is VBQZEPFFKUQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-11(13(2)3)9-10-12-7-5-4-6-8-12/h7,11H,4-6,8H2,1-3H3.
What are the key properties of 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine?
4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine has a molecular weight of 177.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine is sourced from PubChem (CID 91031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).