(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride

C11H15Cl4NO — CID 171243899

IUPAC(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1
InChIKeyUYODSVMLHNGUEK-HNCPQSOCSA-N
MW319.06 g/mol
LogP4.09
Rot. Bonds3

About (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride

(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (PubChem CID 171243899) has the molecular formula C11H15Cl4NO and a molecular weight of 319.06 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
PubChem CID171243899
Molecular FormulaC11H15Cl4NO
Molecular Weight319.06 g/mol
Exact Mass316.99
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1
InChIKeyUYODSVMLHNGUEK-HNCPQSOCSA-N
XLogP4.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.06
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171250631
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
CID 131257946
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dichlorophenol
CID 131582381
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-chlorophenol
CID 131387812
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 170874474
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248946

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (CID 171243899) is (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is CC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The InChIKey is UYODSVMLHNGUEK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 319.06 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171243899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).