(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol

C12H19ClN2O — CID 171265293

IUPAC(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2O/c1-3-7(2)12(16)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12,16H,3,14-15H2,1-2H3/t7?,11-,12+/m1/s1
InChIKeyGVJBWMRTXXWOKI-BMVHATROSA-N
MW242.75 g/mol
LogP2.33
Rot. Bonds4

About (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol

(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol (PubChem CID 171265293) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
PubChem CID171265293
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2O/c1-3-7(2)12(16)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12,16H,3,14-15H2,1-2H3/t7?,11-,12+/m1/s1
InChIKeyGVJBWMRTXXWOKI-BMVHATROSA-N
XLogP2.33
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
(1S)-1-amino-1-(2-amino-5-chlorophenyl)propan-2-ol
CID 130778347
2-amino-1-(2-amino-5-chlorophenyl)butan-1-ol
CID 130893189
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
(1R)-1-(4-chloro-2-methylphenyl)-2-methylbutan-1-amine
CID 130804178
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
CID 171266743
1-(2-amino-5-chlorophenyl)-2-(methylamino)ethanol
CID 105453261
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol (CID 171265293) is (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol is CCC(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1N.
What is the InChIKey of (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol?
The InChIKey is GVJBWMRTXXWOKI-BMVHATROSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-7(2)12(16)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12,16H,3,14-15H2,1-2H3/t7?,11-,12+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol?
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol has a molecular weight of 242.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol is sourced from PubChem (CID 171265293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).