(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol

C13H20ClNO — CID 171267982

IUPAC(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-8(2)13(16)12(15)10-6-5-9(3)11(14)7-10/h5-8,12-13,16H,4,15H2,1-3H3/t8?,12-,13+/m0/s1
InChIKeyZJMAXOQAGCLKIY-LFOGUXLASA-N
MW241.76 g/mol
LogP3.06
Rot. Bonds4

About (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol

(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol (PubChem CID 171267982) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
PubChem CID171267982
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-8(2)13(16)12(15)10-6-5-9(3)11(14)7-10/h5-8,12-13,16H,4,15H2,1-3H3/t8?,12-,13+/m0/s1
InChIKeyZJMAXOQAGCLKIY-LFOGUXLASA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171263350
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanamine
CID 103946952
1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine
CID 107561754
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
1-(3-chloro-4-methylphenyl)-2-cyclopropylpropan-1-amine
CID 107561849
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol
CID 107560040
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
CID 171267974

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol (CID 171267982) is (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol is CCC(C)[C@@H](O)[C@@H](N)c1ccc(C)c(Cl)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol?
The InChIKey is ZJMAXOQAGCLKIY-LFOGUXLASA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-8(2)13(16)12(15)10-6-5-9(3)11(14)7-10/h5-8,12-13,16H,4,15H2,1-3H3/t8?,12-,13+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol?
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol has a molecular weight of 241.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol is sourced from PubChem (CID 171267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).