2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol

C12H18BrNO2 — CID 104552647

IUPAC2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
SMILESCC(CO)N(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(7-15)14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyIALIDNUPLVBCMK-GKAPJAKFSA-N
MW288.19 g/mol
LogP2.32
Rot. Bonds4

About 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol

2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol (PubChem CID 104552647) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
PubChem CID104552647
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
SMILESCC(CO)N(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(7-15)14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyIALIDNUPLVBCMK-GKAPJAKFSA-N
XLogP2.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol?
The IUPAC name of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol (CID 104552647) is 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol?
The canonical SMILES for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol is CC(CO)N(C)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol?
The InChIKey is IALIDNUPLVBCMK-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(7-15)14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol?
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol is sourced from PubChem (CID 104552647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).