(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

C14H22ClNO — CID 76971916

IUPAC(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
SMILESC[C@H](CN(C)C)[C@@](C)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3/t11-,14+/m1/s1
InChIKeyKVHHQGIIZCJATJ-RISCZKNCSA-N
MW255.79 g/mol
LogP2.83
Rot. Bonds5

About (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol (PubChem CID 76971916) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
PubChem CID76971916
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
SMILESC[C@H](CN(C)C)[C@@](C)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3/t11-,14+/m1/s1
InChIKeyKVHHQGIIZCJATJ-RISCZKNCSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Chlophedianol
CID 2795
Clobutinol
CID 26937
Clobutinol Hydrochloride
CID 92876
Chlophedianol Hydrochloride
CID 83813
[(3R,4S)-4-(4-Chlorophenyl)-1-methylpiperidin-3-YL]methanol
CID 10657648
2-(4-Chlorophenyl)-3-phenyl-4-piperidin-1-ylbutan-2-ol;hydrochloride
CID 45489280
WY 45,818
CID 132499
1-[1-(3,4-Dichloro-phenyl)-2-dimethylamino-ethyl]-cyclohexanol(HCl)
CID 146431
1-[1-(3-Chlorophenyl)-2-(dimethylamino)ethyl]cyclohexan-1-OL
CID 10265758
Cyclohexanol, 1-[1-(3-chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-
CID 10314993
1-(1-(4-Chlorophenyl)-2-(dimethylamino)ethyl)cyclohexanol
CID 13520310
1-[1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 24895127

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol?
The IUPAC name of (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol (CID 76971916) is (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol?
The canonical SMILES for (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol is C[C@H](CN(C)C)[C@@](C)(O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol?
The InChIKey is KVHHQGIIZCJATJ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol?
(2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol has a molecular weight of 255.79 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 76971916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).