2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol

C9H11BrClNO2 — CID 130751961

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol
SMILESN[C@@H](CCO)c1cc(Cl)c(Br)cc1O
InChIInChI=1S/C9H11BrClNO2/c10-6-4-9(14)5(3-7(6)11)8(12)1-2-13/h3-4,8,13-14H,1-2,12H2/t8-/m0/s1
InChIKeyNWAAIAHJJBLFSK-QMMMGPOBSA-N
MW280.55 g/mol
LogP2.19
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol

2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol (PubChem CID 130751961) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol
PubChem CID130751961
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol
SMILESN[C@@H](CCO)c1cc(Cl)c(Br)cc1O
InChIInChI=1S/C9H11BrClNO2/c10-6-4-9(14)5(3-7(6)11)8(12)1-2-13/h3-4,8,13-14H,1-2,12H2/t8-/m0/s1
InChIKeyNWAAIAHJJBLFSK-QMMMGPOBSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 130740189
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
CID 171223578
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-chlorophenol
CID 130664393
2-(4-aminobutan-2-yl)-5-bromo-4-chlorophenol
CID 84811450
2-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171198651
(3S)-3-amino-3-(4,5-dichloro-2-methylphenyl)propan-1-ol
CID 131011081
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
(3S)-3-amino-3-(2-chloro-5-fluorophenyl)propan-1-ol;hydrochloride
CID 171224218
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
4-[(1R)-1-amino-3-hydroxypropyl]-2-chlorophenol
CID 130691653

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol (CID 130751961) is 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol is N[C@@H](CCO)c1cc(Cl)c(Br)cc1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol?
The InChIKey is NWAAIAHJJBLFSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11BrClNO2/c10-6-4-9(14)5(3-7(6)11)8(12)1-2-13/h3-4,8,13-14H,1-2,12H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol?
2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol has a molecular weight of 280.55 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxypropyl]-5-bromo-4-chlorophenol is sourced from PubChem (CID 130751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).