(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol

C9H11BrClNO — CID 58666985

IUPAC(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol
SMILESCc1ccc([C@H](O)CNCl)cc1Br
InChIInChI=1S/C9H11BrClNO/c1-6-2-3-7(4-8(6)10)9(13)5-12-11/h2-4,9,12-13H,5H2,1H3/t9-/m1/s1
InChIKeyBSOMXLUNPJGBEH-SECBINFHSA-N
MW264.55 g/mol
LogP2.53
Rot. Bonds3

About (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol

(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol (PubChem CID 58666985) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol
PubChem CID58666985
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol
SMILESCc1ccc([C@H](O)CNCl)cc1Br
InChIInChI=1S/C9H11BrClNO/c1-6-2-3-7(4-8(6)10)9(13)5-12-11/h2-4,9,12-13H,5H2,1H3/t9-/m1/s1
InChIKeyBSOMXLUNPJGBEH-SECBINFHSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259
1-(3-bromo-4-methylphenyl)butan-1-ol
CID 112694547
2-amino-1-(3-bromo-4-methylphenyl)ethanol;hydrochloride
CID 178200438
1-(3-bromo-4-methylphenyl)-2-methoxyethanol
CID 115819132
1-(3-bromo-4-methylphenyl)octan-1-ol
CID 115783206
2-(3-bromo-4-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 63334175
1-(3-bromo-4-methylphenyl)-4-methylpent-4-en-1-ol
CID 115834621
2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 63492470
1-(3-bromo-4-methylphenyl)-2-(3-bromophenyl)ethanol
CID 81488750
1-(3-bromo-4-methylphenyl)-3-cyclopropylpropan-1-ol
CID 115810923
1-(3-bromo-4-methylphenyl)-2-(3-methylphenyl)ethanol
CID 81488822
1-(3-bromo-4-methylphenyl)-2-(2,3-dichlorophenyl)ethanol
CID 107307685

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol?
The IUPAC name of (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol (CID 58666985) is (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol.
What is the SMILES notation for (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol?
The canonical SMILES for (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol is Cc1ccc([C@H](O)CNCl)cc1Br.
What is the InChIKey of (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol?
The InChIKey is BSOMXLUNPJGBEH-SECBINFHSA-N. The full InChI is InChI=1S/C9H11BrClNO/c1-6-2-3-7(4-8(6)10)9(13)5-12-11/h2-4,9,12-13H,5H2,1H3/t9-/m1/s1.
What are the key properties of (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol?
(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol has a molecular weight of 264.55 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol is sourced from PubChem (CID 58666985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).