(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol

C9H12BrClN2O — CID 130700389

IUPAC(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol
SMILESCN[C@H](CO)c1cc(Br)c(Cl)cc1N
InChIInChI=1S/C9H12BrClN2O/c1-13-9(4-14)5-2-6(10)7(11)3-8(5)12/h2-3,9,13-14H,4,12H2,1H3/t9-/m1/s1
InChIKeyVBPBAZHEQASJRR-SECBINFHSA-N
MW279.57 g/mol
LogP1.94
Rot. Bonds3

About (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol

(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol (PubChem CID 130700389) has the molecular formula C9H12BrClN2O and a molecular weight of 279.57 g/mol. Its IUPAC name is (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol
PubChem CID130700389
Molecular FormulaC9H12BrClN2O
Molecular Weight279.57 g/mol
Exact Mass277.98
IUPAC Name(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol
SMILESCN[C@H](CO)c1cc(Br)c(Cl)cc1N
InChIInChI=1S/C9H12BrClN2O/c1-13-9(4-14)5-2-6(10)7(11)3-8(5)12/h2-3,9,13-14H,4,12H2,1H3/t9-/m1/s1
InChIKeyVBPBAZHEQASJRR-SECBINFHSA-N
XLogP1.94
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.57
LogP ≤ 51.94
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

(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
(1R,2R)-1-amino-1-(2-amino-5-bromo-4-chlorophenyl)propan-2-ol
CID 130649240
2-(3-bromo-2-chlorophenyl)-2-(methylamino)ethanol
CID 130041390
(2R)-2-(2,5-dibromophenyl)-2-(methylamino)ethanol
CID 131062673
(2S)-2-(2-bromophenyl)-2-(methylamino)ethanol
CID 93471242
2-(2-bromo-5-methoxyphenyl)-2-(methylamino)ethanol
CID 103845987
2-bromo-6-[(1S)-2-hydroxy-1-(methylamino)ethyl]phenol
CID 130741127
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130665410
(2R)-2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethanol
CID 131031091
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol?
The IUPAC name of (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol (CID 130700389) is (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol.
What is the SMILES notation for (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol?
The canonical SMILES for (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol is CN[C@H](CO)c1cc(Br)c(Cl)cc1N.
What is the InChIKey of (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol?
The InChIKey is VBPBAZHEQASJRR-SECBINFHSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-13-9(4-14)5-2-6(10)7(11)3-8(5)12/h2-3,9,13-14H,4,12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol?
(2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol has a molecular weight of 279.57 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-5-bromo-4-chlorophenyl)-2-(methylamino)ethanol is sourced from PubChem (CID 130700389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).