3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol

C10H13BrClNO2 — CID 168596172

IUPAC3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
SMILESCc1c(Br)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C10H13BrClNO2/c1-6-8(11)2-3-9(10(6)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyIJWBJMZUEVAJNG-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.18
Rot. Bonds4

About 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol

3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol (PubChem CID 168596172) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
PubChem CID168596172
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
SMILESCc1c(Br)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C10H13BrClNO2/c1-6-8(11)2-3-9(10(6)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyIJWBJMZUEVAJNG-UHFFFAOYSA-N
XLogP2.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
CID 168597062
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol
CID 104589244
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol?
The IUPAC name of 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol (CID 168596172) is 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol is Cc1c(Br)ccc(NCC(O)CO)c1Cl.
What is the InChIKey of 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol?
The InChIKey is IJWBJMZUEVAJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2/c1-6-8(11)2-3-9(10(6)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol?
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol has a molecular weight of 294.58 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol is sourced from PubChem (CID 168596172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).