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

C12H18BrNO2 — CID 63371869

IUPAC1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
SMILESCC(O)CN(C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(15)7-14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m1/s1
InChIKeyHIGJUSCBWGEJHA-YGPZHTELSA-N
MW288.19 g/mol
LogP2.32
Rot. Bonds4

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

1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol (PubChem CID 63371869) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
PubChem CID63371869
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
SMILESCC(O)CN(C)c1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-8(15)7-14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m1/s1
InChIKeyHIGJUSCBWGEJHA-YGPZHTELSA-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

3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol?
The IUPAC name of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol (CID 63371869) is 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol?
The canonical SMILES for 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol is CC(O)CN(C)c1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol?
The InChIKey is HIGJUSCBWGEJHA-YGPZHTELSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(15)7-14(3)12-5-4-10(9(2)16)6-11(12)13/h4-6,8-9,15-16H,7H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol?
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-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 1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol is sourced from PubChem (CID 63371869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).