(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol

C10H14ClNO — CID 131144923

IUPAC(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
SMILESCc1cc(Cl)ccc1[C@@H](N)CCO
InChIInChI=1S/C10H14ClNO/c1-7-6-8(11)2-3-9(7)10(12)4-5-13/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1
InChIKeyHCSHGJWXRMGNQQ-JTQLQIEISA-N
MW199.68 g/mol
LogP2.03
Rot. Bonds3

About (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol

(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol (PubChem CID 131144923) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
PubChem CID131144923
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
SMILESCc1cc(Cl)ccc1[C@@H](N)CCO
InChIInChI=1S/C10H14ClNO/c1-7-6-8(11)2-3-9(7)10(12)4-5-13/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1
InChIKeyHCSHGJWXRMGNQQ-JTQLQIEISA-N
XLogP2.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chloro-2-methylphenyl)-2-fluoroethanamine
CID 124706908
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 55264636
(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol
CID 131011081
(1R)-1-(4-chloro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171211834
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
CID 131029260
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
3-amino-3-(3-chloro-2,4-difluorophenyl)propan-1-ol
CID 84788312
4-[(1R)-1-amino-3-hydroxypropyl]-2,5-dimethylphenol
CID 131128288
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol (CID 131144923) is (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol is Cc1cc(Cl)ccc1[C@@H](N)CCO.
What is the InChIKey of (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol?
The InChIKey is HCSHGJWXRMGNQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14ClNO/c1-7-6-8(11)2-3-9(7)10(12)4-5-13/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol?
(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol has a molecular weight of 199.68 g/mol, XLogP of 2.03, 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-chloro-2-methylphenyl)propan-1-ol is sourced from PubChem (CID 131144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).