1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone

C12H17NO4 — CID 168597111

IUPAC1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1NCC(O)CO
InChIInChI=1S/C12H17NO4/c1-8(15)9-3-4-11(12(5-9)17-2)13-6-10(16)7-14/h3-5,10,13-14,16H,6-7H2,1-2H3
InChIKeyGAEFJVHZZCDLTB-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.66
Rot. Bonds6

About 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone

1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone (PubChem CID 168597111) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
PubChem CID168597111
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1NCC(O)CO
InChIInChI=1S/C12H17NO4/c1-8(15)9-3-4-11(12(5-9)17-2)13-6-10(16)7-14/h3-5,10,13-14,16H,6-7H2,1-2H3
InChIKeyGAEFJVHZZCDLTB-UHFFFAOYSA-N
XLogP0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168597514
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8741288
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303
N-(4-acetyl-2-methoxyphenyl)formamide
CID 145382079
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
N-[2-(2,3-dihydroxypropylamino)-4-methylphenyl]acetamide
CID 168593503
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone (CID 168597111) is 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1NCC(O)CO.
What is the InChIKey of 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone?
The InChIKey is GAEFJVHZZCDLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(15)9-3-4-11(12(5-9)17-2)13-6-10(16)7-14/h3-5,10,13-14,16H,6-7H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone?
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone has a molecular weight of 239.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 168597111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).