1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol

C12H18BrNO — CID 112561545

IUPAC1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
SMILESCc1ccc(N(C)CC(O)CBr)c(C)c1
InChIInChI=1S/C12H18BrNO/c1-9-4-5-12(10(2)6-9)14(3)8-11(15)7-13/h4-6,11,15H,7-8H2,1-3H3
InChIKeyGRHXVABYMCVSOY-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.50
Rot. Bonds4

About 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol

1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol (PubChem CID 112561545) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
PubChem CID112561545
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
SMILESCc1ccc(N(C)CC(O)CBr)c(C)c1
InChIInChI=1S/C12H18BrNO/c1-9-4-5-12(10(2)6-9)14(3)8-11(15)7-13/h4-6,11,15H,7-8H2,1-3H3
InChIKeyGRHXVABYMCVSOY-UHFFFAOYSA-N
XLogP2.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(N,2,4-trimethylanilino)pentan-2-ol
CID 62041498
(2S)-1-[(2-fluorophenyl)methoxy]-3-(N,2,4-trimethylanilino)propan-2-ol
CID 51964301
1-(N,2,5-trimethylanilino)propan-2-ol
CID 82112048
3,3,3-trifluoro-2-[(N,2,4-trimethylanilino)methyl]propanethioamide
CID 103368674
1-phenyl-3-(N,2,4-trimethylanilino)propan-1-ol
CID 62612935
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
CID 65010427
1-(2-bromophenyl)-3-(N,2,4-trimethylanilino)propan-1-ol
CID 63489442
2,6-dibromo-4-[(N,2,4-trimethylanilino)methyl]phenol
CID 107740282
propan-2-yl 2-(N,2,4-trimethylanilino)acetate
CID 60967713
2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid
CID 77074142
4-[(N,2,4-trimethylanilino)methyl]phenol
CID 82972802
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol?
The IUPAC name of 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol (CID 112561545) is 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol?
The canonical SMILES for 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol is Cc1ccc(N(C)CC(O)CBr)c(C)c1.
What is the InChIKey of 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol?
The InChIKey is GRHXVABYMCVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-4-5-12(10(2)6-9)14(3)8-11(15)7-13/h4-6,11,15H,7-8H2,1-3H3.
What are the key properties of 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol?
1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol has a molecular weight of 272.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol is sourced from PubChem (CID 112561545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).