(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one

C35H56Cl3NO2 — CID 143776054

IUPAC(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
SMILESCC(C)=O.CC1CC1.CCCC(C)(CN[C@@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC
InChIInChI=1S/C20H24Cl3NO.C8H18.C4H8.C3H6O/c1-3-10-20(2,15-6-9-17(22)18(23)11-15)13-24-19(12-25)14-4-7-16(21)8-5-14;1-4-6-8(3)7-5-2;1-4-2-3-4;1-3(2)4/h4-9,11,19,24-25H,3,10,12-13H2,1-2H3;8H,4-7H2,1-3H3;4H,2-3H2,1H3;1-2H3/t19-,20?;;;/m0.../s1
InChIKeyCGHCRBDVGZZLJU-FRAZKWJASA-N
MW629.20 g/mol
LogP11.26
Rot. Bonds12

About (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one

(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one (PubChem CID 143776054) has the molecular formula C35H56Cl3NO2 and a molecular weight of 629.20 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
PubChem CID143776054
Molecular FormulaC35H56Cl3NO2
Molecular Weight629.20 g/mol
Exact Mass627.34
IUPAC Name(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
SMILESCC(C)=O.CC1CC1.CCCC(C)(CN[C@@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC
InChIInChI=1S/C20H24Cl3NO.C8H18.C4H8.C3H6O/c1-3-10-20(2,15-6-9-17(22)18(23)11-15)13-24-19(12-25)14-4-7-16(21)8-5-14;1-4-6-8(3)7-5-2;1-4-2-3-4;1-3(2)4/h4-9,11,19,24-25H,3,10,12-13H2,1-2H3;8H,4-7H2,1-3H3;4H,2-3H2,1H3;1-2H3/t19-,20?;;;/m0.../s1
InChIKeyCGHCRBDVGZZLJU-FRAZKWJASA-N
XLogP11.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
3-[1-(4-chlorophenyl)butylamino]-2-methylpropan-1-ol
CID 65031721
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143776033
N-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 110004631
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)-2-methylbutyl]-3-(3,4-difluorophenyl)urea
CID 23567332
3-[1-(4-chlorophenyl)propylamino]-2-methylpropane-1,2-diol
CID 66169648

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one (CID 143776054) is (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one is CC(C)=O.CC1CC1.CCCC(C)(CN[C@@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one?
The InChIKey is CGHCRBDVGZZLJU-FRAZKWJASA-N. The full InChI is InChI=1S/C20H24Cl3NO.C8H18.C4H8.C3H6O/c1-3-10-20(2,15-6-9-17(22)18(23)11-15)13-24-19(12-25)14-4-7-16(21)8-5-14;1-4-6-8(3)7-5-2;1-4-2-3-4;1-3(2)4/h4-9,11,19,24-25H,3,10,12-13H2,1-2H3;8H,4-7H2,1-3H3;4H,2-3H2,1H3;1-2H3/t19-,20?;;;/m0.../s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one?
(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one has a molecular weight of 629.20 g/mol, XLogP of 11.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one is sourced from PubChem (CID 143776054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).