(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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Related Compounds

4-[3-[[(3E,5E)-3-ethenyl-5-fluoro-2-methylhepta-3,5-dienyl]amino]propyl]cyclohexan-1-ol
CID 172235548
4-[3-[[(3E,5E)-3-ethenyl-5-fluoro-2-methylhepta-3,5-dienyl]amino]-3-methylbutyl]cyclohexan-1-ol
CID 172235557
2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol
CID 142802698
2-Methylidene-5-(1,2,3,6-tetrahydropyridin-4-yl)hexan-1-ol
CID 68213303
(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
CID 70235430
(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
CID 70325290
4-[2-[[(Z)-4-cyclohexyl-5-ethyl-7-hydroxyhept-3-enyl]amino]-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
CID 71022072
1-[5-(2-Piperidin-3-ylprop-2-enyl)-2-propylcyclohexyl]propan-1-ol
CID 90927478
1-[3-(8-Azabicyclo[5.3.1]undec-1(11)-en-10-yl)-4-methylcyclohexyl]ethanol
CID 123644991
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[(2-methylpropylamino)methyl]heptan-2-ol
CID 130433403
2-(butan-2-ylamino)-1-[(1Z)-cyclononen-1-yl]-4,5-dimethylnonan-3-ol
CID 134389538
1-Methyl-6-(propylamino)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol
CID 141916261

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).