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

C11H16BrNO3 — CID 168597062

IUPAC3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
SMILESCOc1c(NCC(O)CO)ccc(Br)c1C
InChIInChI=1S/C11H16BrNO3/c1-7-9(12)3-4-10(11(7)16-2)13-5-8(15)6-14/h3-4,8,13-15H,5-6H2,1-2H3
InChIKeySNLDBDOFYJBNEX-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.53
Rot. Bonds5

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

3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol (PubChem CID 168597062) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
PubChem CID168597062
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
SMILESCOc1c(NCC(O)CO)ccc(Br)c1C
InChIInChI=1S/C11H16BrNO3/c1-7-9(12)3-4-10(11(7)16-2)13-5-8(15)6-14/h3-4,8,13-15H,5-6H2,1-2H3
InChIKeySNLDBDOFYJBNEX-UHFFFAOYSA-N
XLogP1.53
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
CID 168597233
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
N-(4-bromo-2-methoxy-3-methylphenyl)formamide
CID 168654128
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol?
The IUPAC name of 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol (CID 168597062) is 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol is COc1c(NCC(O)CO)ccc(Br)c1C.
What is the InChIKey of 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol?
The InChIKey is SNLDBDOFYJBNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-7-9(12)3-4-10(11(7)16-2)13-5-8(15)6-14/h3-4,8,13-15H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol?
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol has a molecular weight of 290.16 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol is sourced from PubChem (CID 168597062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).