[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol

C18H33NO — CID 79138764

IUPAC[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC(C)(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C18H33NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h4-5,14-16,20H,6-13,19H2,1-3H3
InChIKeyNZTOPNIDAJJKPH-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.88
Rot. Bonds3

About [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol

[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol (PubChem CID 79138764) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol
PubChem CID79138764
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC(C)(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C18H33NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h4-5,14-16,20H,6-13,19H2,1-3H3
InChIKeyNZTOPNIDAJJKPH-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol (CID 79138764) is [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol is CC(C)(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is NZTOPNIDAJJKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-17(2,3)15-9-11-18(13-19,12-10-15)16(20)14-7-5-4-6-8-14/h4-5,14-16,20H,6-13,19H2,1-3H3.
What are the key properties of [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
[1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 279.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 79138764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).