1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C13H19BrClNO2 — CID 81271117

IUPAC1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CNc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClNO2/c1-13(2,3)18-8-10(17)7-16-12-5-4-9(15)6-11(12)14/h4-6,10,16-17H,7-8H2,1-3H3
InChIKeyBYSFROSSDVRAEQ-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.69
Rot. Bonds5

About 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 81271117) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID81271117
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CNc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClNO2/c1-13(2,3)18-8-10(17)7-16-12-5-4-9(15)6-11(12)14/h4-6,10,16-17H,7-8H2,1-3H3
InChIKeyBYSFROSSDVRAEQ-UHFFFAOYSA-N
XLogP3.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromoanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60896653
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(2-bromo-4-chloroanilino)-3-phenoxypropan-2-ol
CID 81270786
1-(2-bromo-4-chloroanilino)-3-phenylmethoxypropan-2-ol
CID 81270209
1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
1-(2-bromo-4-chloroanilino)-3-(3-bromophenoxy)propan-2-ol
CID 81268684
1-(3,5-dichloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60897711
1-[2-fluoro-5-(trifluoromethyl)anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 63036846
2-(2-bromo-4-chloroanilino)-1-(2-chlorophenyl)ethanol
CID 81271280
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
1-(2,5-dichloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989019
1-(2,6-dichloro-4-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 83077931

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 81271117) is 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OCC(O)CNc1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is BYSFROSSDVRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-13(2,3)18-8-10(17)7-16-12-5-4-9(15)6-11(12)14/h4-6,10,16-17H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 336.66 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 81271117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).