1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol

C18H26ClNO — CID 12711961

IUPAC1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESC=CCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1
InChIInChI=1S/C18H26ClNO/c1-4-5-10-17(21)11-13-18(14-12-17,20(2)3)15-6-8-16(19)9-7-15/h4,6-9,21H,1,5,10-14H2,2-3H3
InChIKeyGEXWOANVQHHTNV-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.37
Rot. Bonds5

About 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol

1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol (PubChem CID 12711961) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol
PubChem CID12711961
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESC=CCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1
InChIInChI=1S/C18H26ClNO/c1-4-5-10-17(21)11-13-18(14-12-17,20(2)3)15-6-8-16(19)9-7-15/h4,6-9,21H,1,5,10-14H2,2-3H3
InChIKeyGEXWOANVQHHTNV-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The IUPAC name of 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol (CID 12711961) is 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol.
What is the SMILES notation for 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The canonical SMILES for 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol is C=CCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The InChIKey is GEXWOANVQHHTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-4-5-10-17(21)11-13-18(14-12-17,20(2)3)15-6-8-16(19)9-7-15/h4,6-9,21H,1,5,10-14H2,2-3H3.
What are the key properties of 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol has a molecular weight of 307.87 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-chlorophenyl)-4-(dimethylamino)cyclohexan-1-ol is sourced from PubChem (CID 12711961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).