(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol

C10H13Cl2NO — CID 131011081

IUPAC(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol
SMILESCc1cc(Cl)c(Cl)cc1[C@@H](N)CCO
InChIInChI=1S/C10H13Cl2NO/c1-6-4-8(11)9(12)5-7(6)10(13)2-3-14/h4-5,10,14H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyIUOKOAJAWASPJT-JTQLQIEISA-N
MW234.13 g/mol
LogP2.68
Rot. Bonds3

About (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol

(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol (PubChem CID 131011081) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol
PubChem CID131011081
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol
SMILESCc1cc(Cl)c(Cl)cc1[C@@H](N)CCO
InChIInChI=1S/C10H13Cl2NO/c1-6-4-8(11)9(12)5-7(6)10(13)2-3-14/h4-5,10,14H,2-3,13H2,1H3/t10-/m0/s1
InChIKeyIUOKOAJAWASPJT-JTQLQIEISA-N
XLogP2.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
CID 131144923
4-[(1R)-1-amino-3-hydroxypropyl]-2,5-dimethylphenol
CID 131128288
3-amino-3-(5-bromo-2,4-dimethylphenyl)propan-1-ol
CID 84805874
2-amino-1-(4,5-dichloro-2-methylphenyl)propan-1-ol
CID 84796743
3-amino-3-(3-chloro-2-fluoro-5-methylphenyl)propan-1-ol
CID 84683308
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 55264636
(3S)-3-amino-3-(3-chloro-2-methylphenyl)propan-1-ol
CID 55272388
3-amino-3-(5-fluoro-4-methoxy-2-methylphenyl)propan-1-ol
CID 84782788
2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol
CID 130751961
(1S)-1-(4-chloro-2,5-dimethylphenyl)propan-1-amine
CID 82758328
(3R)-3-amino-3-(2-amino-3,5-dichlorophenyl)propan-1-ol
CID 130692934
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol (CID 131011081) is (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol is Cc1cc(Cl)c(Cl)cc1[C@@H](N)CCO.
What is the InChIKey of (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol?
The InChIKey is IUOKOAJAWASPJT-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13Cl2NO/c1-6-4-8(11)9(12)5-7(6)10(13)2-3-14/h4-5,10,14H,2-3,13H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol?
(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol has a molecular weight of 234.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol is sourced from PubChem (CID 131011081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).