1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol

C13H19BrClNO3 — CID 106990160

IUPAC1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClNO3/c1-9(7-18-2)19-8-11(17)6-16-10-3-4-13(15)12(14)5-10/h3-5,9,11,16-17H,6-8H2,1-2H3
InChIKeyLRQKVEDNNCSWQJ-UHFFFAOYSA-N
MW352.66 g/mol
LogP2.93
Rot. Bonds8

About 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106990160) has the molecular formula C13H19BrClNO3 and a molecular weight of 352.66 g/mol. Its IUPAC name is 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106990160
Molecular FormulaC13H19BrClNO3
Molecular Weight352.66 g/mol
Exact Mass351.02
IUPAC Name1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClNO3/c1-9(7-18-2)19-8-11(17)6-16-10-3-4-13(15)12(14)5-10/h3-5,9,11,16-17H,6-8H2,1-2H3
InChIKeyLRQKVEDNNCSWQJ-UHFFFAOYSA-N
XLogP2.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol with MolForge

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Related Compounds

1-(2,5-dichloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989019
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
1-[3-(dimethylamino)-4-methylanilino]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990318
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
1-(3-bromo-4-chlorophenyl)-3-[(2S)-2-hydroxy-3-methoxypropyl]urea
CID 97054292
1-(3-bromo-4-chlorophenyl)-3-[(2R)-2-hydroxy-3-methoxypropyl]urea
CID 97054291
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
1-(5-chloro-2-methoxyanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989140
1-(4-chloro-2-methoxy-5-methylanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989052
1-(4-amino-3-methylanilino)-3-methoxypropan-2-ol
CID 23104377
1-(1-methoxypropan-2-yloxy)-3-(2,4,6-trifluoroanilino)propan-2-ol
CID 106990092
1-(2-fluoro-5-methylanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989282

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106990160) is 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CNc1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is LRQKVEDNNCSWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO3/c1-9(7-18-2)19-8-11(17)6-16-10-3-4-13(15)12(14)5-10/h3-5,9,11,16-17H,6-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 352.66 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).