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

C17H31NO — CID 79138395

IUPAC[1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCCCC1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C17H31NO/c1-2-6-14-9-11-17(13-18,12-10-14)16(19)15-7-4-3-5-8-15/h3-4,14-16,19H,2,5-13,18H2,1H3
InChIKeyLWYHCEXJWVZSBQ-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.64
Rot. Bonds5

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

[1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol (PubChem CID 79138395) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol
PubChem CID79138395
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name[1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCCCC1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C17H31NO/c1-2-6-14-9-11-17(13-18,12-10-14)16(19)15-7-4-3-5-8-15/h3-4,14-16,19H,2,5-13,18H2,1H3
InChIKeyLWYHCEXJWVZSBQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.64
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-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol (CID 79138395) is [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol is CCCC1CCC(CN)(C(O)C2CC=CCC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is LWYHCEXJWVZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-6-14-9-11-17(13-18,12-10-14)16(19)15-7-4-3-5-8-15/h3-4,14-16,19H,2,5-13,18H2,1H3.
What are the key properties of [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
[1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 265.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 79138395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).