3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol

C16H27NO — CID 67804012

IUPAC3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol
SMILESC=CCC1(CN)CC(O)CC(CC=C)(CC=C)C1
InChIInChI=1S/C16H27NO/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14,18H,1-3,7-13,17H2
InChIKeyXCPZFWINDNCJFB-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.19
Rot. Bonds7

About 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol

3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol (PubChem CID 67804012) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol
PubChem CID67804012
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol
SMILESC=CCC1(CN)CC(O)CC(CC=C)(CC=C)C1
InChIInChI=1S/C16H27NO/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14,18H,1-3,7-13,17H2
InChIKeyXCPZFWINDNCJFB-UHFFFAOYSA-N
XLogP3.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.19
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 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol?
The IUPAC name of 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol (CID 67804012) is 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol?
The canonical SMILES for 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol is C=CCC1(CN)CC(O)CC(CC=C)(CC=C)C1.
What is the InChIKey of 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol?
The InChIKey is XCPZFWINDNCJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14,18H,1-3,7-13,17H2.
What are the key properties of 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol?
3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol has a molecular weight of 249.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-tris(prop-2-enyl)cyclohexan-1-ol is sourced from PubChem (CID 67804012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).