(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol

C22H41NO — CID 70325306

IUPAC(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol
SMILESCCCCNCC1CCC([C@@H](O)CCC2=CCCC(CC)C2)CC1
InChIInChI=1S/C22H41NO/c1-3-5-15-23-17-20-9-12-21(13-10-20)22(24)14-11-19-8-6-7-18(4-2)16-19/h8,18,20-24H,3-7,9-17H2,1-2H3/t18?,20?,21?,22-/m0/s1
InChIKeyJISFKKOYANXTMF-OUHCFLCTSA-N
MW335.58 g/mol
LogP5.46
Rot. Bonds10

About (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol

(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol (PubChem CID 70325306) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol
PubChem CID70325306
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol
SMILESCCCCNCC1CCC([C@@H](O)CCC2=CCCC(CC)C2)CC1
InChIInChI=1S/C22H41NO/c1-3-5-15-23-17-20-9-12-21(13-10-20)22(24)14-11-19-8-6-7-18(4-2)16-19/h8,18,20-24H,3-7,9-17H2,1-2H3/t18?,20?,21?,22-/m0/s1
InChIKeyJISFKKOYANXTMF-OUHCFLCTSA-N
XLogP5.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.46
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 (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol?
The IUPAC name of (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol (CID 70325306) is (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol?
The canonical SMILES for (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol is CCCCNCC1CCC([C@@H](O)CCC2=CCCC(CC)C2)CC1.
What is the InChIKey of (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol?
The InChIKey is JISFKKOYANXTMF-OUHCFLCTSA-N. The full InChI is InChI=1S/C22H41NO/c1-3-5-15-23-17-20-9-12-21(13-10-20)22(24)14-11-19-8-6-7-18(4-2)16-19/h8,18,20-24H,3-7,9-17H2,1-2H3/t18?,20?,21?,22-/m0/s1.
What are the key properties of (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol?
(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol has a molecular weight of 335.58 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol is sourced from PubChem (CID 70325306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).