(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine

C12H23N — CID 134978798

IUPAC(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine
SMILESCCCC[C@@H]1CC(C)=C(C)C[C@H]1N
InChIInChI=1S/C12H23N/c1-4-5-6-11-7-9(2)10(3)8-12(11)13/h11-12H,4-8,13H2,1-3H3/t11-,12-/m1/s1
InChIKeyYMUBFNOZBLKHOW-VXGBXAGGSA-N
MW181.32 g/mol
LogP3.25
Rot. Bonds3

About (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine

(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine (PubChem CID 134978798) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine
PubChem CID134978798
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine
SMILESCCCC[C@@H]1CC(C)=C(C)C[C@H]1N
InChIInChI=1S/C12H23N/c1-4-5-6-11-7-9(2)10(3)8-12(11)13/h11-12H,4-8,13H2,1-3H3/t11-,12-/m1/s1
InChIKeyYMUBFNOZBLKHOW-VXGBXAGGSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine?
The IUPAC name of (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine (CID 134978798) is (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine.
What is the SMILES notation for (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine?
The canonical SMILES for (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine is CCCC[C@@H]1CC(C)=C(C)C[C@H]1N.
What is the InChIKey of (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine?
The InChIKey is YMUBFNOZBLKHOW-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H23N/c1-4-5-6-11-7-9(2)10(3)8-12(11)13/h11-12H,4-8,13H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine?
(1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 134978798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).