1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine

C16H31N — CID 79179275

IUPAC1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31N/c1-12(2)11-15(17-6)13-7-9-14(10-8-13)16(3,4)5/h11,13-15,17H,7-10H2,1-6H3
InChIKeyVCXJGMISOMSCST-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.39
Rot. Bonds3

About 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine

1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 79179275) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine
PubChem CID79179275
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31N/c1-12(2)11-15(17-6)13-7-9-14(10-8-13)16(3,4)5/h11,13-15,17H,7-10H2,1-6H3
InChIKeyVCXJGMISOMSCST-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.39
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 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine (CID 79179275) is 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine is CNC(C=C(C)C)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is VCXJGMISOMSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-12(2)11-15(17-6)13-7-9-14(10-8-13)16(3,4)5/h11,13-15,17H,7-10H2,1-6H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine?
1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 237.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 79179275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).