1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone

C15H23NO3 — CID 168597514

IUPAC1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(O)CO)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO3/c1-10(18)11-5-6-14(16-8-12(19)9-17)13(7-11)15(2,3)4/h5-7,12,16-17,19H,8-9H2,1-4H3
InChIKeyIXUCVSZQZLDWIO-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone

1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone (PubChem CID 168597514) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
PubChem CID168597514
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(O)CO)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO3/c1-10(18)11-5-6-14(16-8-12(19)9-17)13(7-11)15(2,3)4/h5-7,12,16-17,19H,8-9H2,1-4H3
InChIKeyIXUCVSZQZLDWIO-UHFFFAOYSA-N
XLogP1.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
N-(4-acetyl-2-tert-butylphenyl)formamide
CID 168654495
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
N-[2-(2,3-dihydroxypropylamino)-4-methylphenyl]acetamide
CID 168593503
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
CID 168607212
5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 153358046
3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
CID 168596692

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone?
The IUPAC name of 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone (CID 168597514) is 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone is CC(=O)c1ccc(NCC(O)CO)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone?
The InChIKey is IXUCVSZQZLDWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(18)11-5-6-14(16-8-12(19)9-17)13(7-11)15(2,3)4/h5-7,12,16-17,19H,8-9H2,1-4H3.
What are the key properties of 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone?
1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone has a molecular weight of 265.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-(2,3-dihydroxypropylamino)phenyl]ethanone is sourced from PubChem (CID 168597514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).