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

C16H29NO — CID 79137925

IUPAC[1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCCC1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C16H29NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h3-4,13-15,18H,2,5-12,17H2,1H3
InChIKeyHSBOZSJQCBARHU-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.25
Rot. Bonds4

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

[1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol (PubChem CID 79137925) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
PubChem CID79137925
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name[1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCCC1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C16H29NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h3-4,13-15,18H,2,5-12,17H2,1H3
InChIKeyHSBOZSJQCBARHU-UHFFFAOYSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.25
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-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol (CID 79137925) is [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol is CCC1CCC(CN)(C(O)C2CC=CCC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is HSBOZSJQCBARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-13-8-10-16(12-17,11-9-13)15(18)14-6-4-3-5-7-14/h3-4,13-15,18H,2,5-12,17H2,1H3.
What are the key properties of [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
[1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 251.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 79137925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).