8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol

C20H31Cl2NO — CID 19823631

IUPAC8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol
SMILESCC(O)CCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H31Cl2NO/c1-15(24)8-5-4-6-9-19(23(2)3)20(12-7-13-20)16-10-11-17(21)18(22)14-16/h10-11,14-15,19,24H,4-9,12-13H2,1-3H3
InChIKeyLYAAPUBXHLKNCF-UHFFFAOYSA-N
MW372.38 g/mol
LogP5.68
Rot. Bonds9

About 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol

8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol (PubChem CID 19823631) has the molecular formula C20H31Cl2NO and a molecular weight of 372.38 g/mol. Its IUPAC name is 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol.

Molecular Properties

Compound Name8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol
PubChem CID19823631
Molecular FormulaC20H31Cl2NO
Molecular Weight372.38 g/mol
Exact Mass371.18
IUPAC Name8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol
SMILESCC(O)CCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H31Cl2NO/c1-15(24)8-5-4-6-9-19(23(2)3)20(12-7-13-20)16-10-11-17(21)18(22)14-16/h10-11,14-15,19,24H,4-9,12-13H2,1-3H3
InChIKeyLYAAPUBXHLKNCF-UHFFFAOYSA-N
XLogP5.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol
CID 19823817
(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 121492395
1-[1-(4-chlorophenyl)cyclobutyl]-N,N-dimethylpentan-1-amine
CID 56621938
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
CID 19823701
1-[1-(4-chlorophenyl)cyclobutyl]-N,N-dimethyl-4-propan-2-yloxybutan-1-amine
CID 19823690
[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium
CID 140667647
[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-diethylazanium
CID 144796606
4-amino-4-[1-(3,4-dichlorophenyl)cyclobutyl]butan-1-ol;hydrochloride
CID 19823772
1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-1-ol chloride
CID 161293089
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670
4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
CID 56596390
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;2,3-dihydroxybutanedioic acid
CID 25174320

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol?
The IUPAC name of 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol (CID 19823631) is 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol.
What is the SMILES notation for 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol?
The canonical SMILES for 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol is CC(O)CCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol?
The InChIKey is LYAAPUBXHLKNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2NO/c1-15(24)8-5-4-6-9-19(23(2)3)20(12-7-13-20)16-10-11-17(21)18(22)14-16/h10-11,14-15,19,24H,4-9,12-13H2,1-3H3.
What are the key properties of 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol?
8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol has a molecular weight of 372.38 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol is sourced from PubChem (CID 19823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).