(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol

C9H12BrClN2O — CID 130707255

IUPAC(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol
SMILESCC(O)[C@@H](N)c1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-4(14)8(12)5-2-6(10)9(13)7(11)3-5/h2-4,8,14H,12-13H2,1H3/t4?,8-/m1/s1
InChIKeyQPQDHSGEBFJHML-YJEMDFIKSA-N
MW279.57 g/mol
LogP2.07
Rot. Bonds2

About (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol

(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol (PubChem CID 130707255) has the molecular formula C9H12BrClN2O and a molecular weight of 279.57 g/mol. Its IUPAC name is (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol
PubChem CID130707255
Molecular FormulaC9H12BrClN2O
Molecular Weight279.57 g/mol
Exact Mass277.98
IUPAC Name(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol
SMILESCC(O)[C@@H](N)c1cc(Cl)c(N)c(Br)c1
InChIInChI=1S/C9H12BrClN2O/c1-4(14)8(12)5-2-6(10)9(13)7(11)3-5/h2-4,8,14H,12-13H2,1H3/t4?,8-/m1/s1
InChIKeyQPQDHSGEBFJHML-YJEMDFIKSA-N
XLogP2.07
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.57
LogP ≤ 52.07
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

2-bromo-6-chloro-4-propan-2-ylaniline
CID 164890757
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dichlorophenol
CID 131154403
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171261157
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171266843
(1R)-2-amino-1-(4-amino-3-bromo-5-chlorophenyl)ethanol
CID 54051332
(1S,2R)-1-amino-1-(2-amino-3,5-dichlorophenyl)propan-2-ol
CID 130713041
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1R,2R)-1-amino-1-(2-amino-5-bromo-4-chlorophenyl)propan-2-ol
CID 130649240
(1S,2S)-1-amino-1-(3-chloro-5-methylphenyl)propan-2-ol
CID 130731831
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol?
The IUPAC name of (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol (CID 130707255) is (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol.
What is the SMILES notation for (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol?
The canonical SMILES for (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol is CC(O)[C@@H](N)c1cc(Cl)c(N)c(Br)c1.
What is the InChIKey of (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol?
The InChIKey is QPQDHSGEBFJHML-YJEMDFIKSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-4(14)8(12)5-2-6(10)9(13)7(11)3-5/h2-4,8,14H,12-13H2,1H3/t4?,8-/m1/s1.
What are the key properties of (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol?
(1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol has a molecular weight of 279.57 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(4-amino-3-bromo-5-chlorophenyl)propan-2-ol is sourced from PubChem (CID 130707255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).