1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol

C21H24Cl3NO — CID 69339927

IUPAC1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol
SMILESCC(=C(C)C(O)(c1cc(Cl)cc(Cl)c1)C(C)(C)CN)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl3NO/c1-13(15-5-7-17(22)8-6-15)14(2)21(26,20(3,4)12-25)16-9-18(23)11-19(24)10-16/h5-11,26H,12,25H2,1-4H3
InChIKeyHCYIMMTVCGIZCC-UHFFFAOYSA-N
MW412.79 g/mol
LogP6.31
Rot. Bonds5

About 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol

1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol (PubChem CID 69339927) has the molecular formula C21H24Cl3NO and a molecular weight of 412.79 g/mol. Its IUPAC name is 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol.

Molecular Properties

Compound Name1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol
PubChem CID69339927
Molecular FormulaC21H24Cl3NO
Molecular Weight412.79 g/mol
Exact Mass411.09
IUPAC Name1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol
SMILESCC(=C(C)C(O)(c1cc(Cl)cc(Cl)c1)C(C)(C)CN)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl3NO/c1-13(15-5-7-17(22)8-6-15)14(2)21(26,20(3,4)12-25)16-9-18(23)11-19(24)10-16/h5-11,26H,12,25H2,1-4H3
InChIKeyHCYIMMTVCGIZCC-UHFFFAOYSA-N
XLogP6.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-3-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-2,2,4-trimethylhex-4-en-3-ol
CID 69340593
4-amino-2-(4-chlorophenyl)-3,3-dimethylbutan-2-ol
CID 79128366
1-amino-2-(4-chlorophenyl)propan-2-ol;hydrochloride
CID 17039441
1-amino-1-(3,5-dichlorophenyl)ethanol
CID 23370682
3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 47002646
1-tert-butyl-3,5-dichlorobenzene
CID 23557572
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
(Z)-3-(4-chlorophenyl)-4,4-dimethylpent-2-en-1-amine
CID 115034283
2-[4-(4-chlorophenyl)phenyl]-2-methylpropan-1-amine
CID 82090050
1-amino-3-(3-chloro-4-fluorophenyl)-2-methylpropan-2-ol
CID 103039133
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol?
The IUPAC name of 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol (CID 69339927) is 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol.
What is the SMILES notation for 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol?
The canonical SMILES for 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol is CC(=C(C)C(O)(c1cc(Cl)cc(Cl)c1)C(C)(C)CN)c1ccc(Cl)cc1.
What is the InChIKey of 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol?
The InChIKey is HCYIMMTVCGIZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3NO/c1-13(15-5-7-17(22)8-6-15)14(2)21(26,20(3,4)12-25)16-9-18(23)11-19(24)10-16/h5-11,26H,12,25H2,1-4H3.
What are the key properties of 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol?
1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol has a molecular weight of 412.79 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2,2,4-trimethylhex-4-en-3-ol is sourced from PubChem (CID 69339927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).