2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol

C18H35NO — CID 167112833

IUPAC2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol
SMILESC=C1CC(C)(C)CC(O)C1C(CC(C)C)NCCCC
InChIInChI=1S/C18H35NO/c1-7-8-9-19-15(10-13(2)3)17-14(4)11-18(5,6)12-16(17)20/h13,15-17,19-20H,4,7-12H2,1-3,5-6H3
InChIKeyJSPDXKLRQIUPDT-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.14
Rot. Bonds7

About 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol

2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol (PubChem CID 167112833) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol
PubChem CID167112833
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol
SMILESC=C1CC(C)(C)CC(O)C1C(CC(C)C)NCCCC
InChIInChI=1S/C18H35NO/c1-7-8-9-19-15(10-13(2)3)17-14(4)11-18(5,6)12-16(17)20/h13,15-17,19-20H,4,7-12H2,1-3,5-6H3
InChIKeyJSPDXKLRQIUPDT-UHFFFAOYSA-N
XLogP4.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol?
The IUPAC name of 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol (CID 167112833) is 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol.
What is the SMILES notation for 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol?
The canonical SMILES for 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol is C=C1CC(C)(C)CC(O)C1C(CC(C)C)NCCCC.
What is the InChIKey of 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol?
The InChIKey is JSPDXKLRQIUPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-7-8-9-19-15(10-13(2)3)17-14(4)11-18(5,6)12-16(17)20/h13,15-17,19-20H,4,7-12H2,1-3,5-6H3.
What are the key properties of 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol?
2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol has a molecular weight of 281.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)-3-methylbutyl]-5,5-dimethyl-3-methylidenecyclohexan-1-ol is sourced from PubChem (CID 167112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).