2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone

C12H18N2O3 — CID 171881746

IUPAC2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
SMILESNCCC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C12H18N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5-7,13-14H2
InChIKeyGFTACNSUZDFKFC-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.43
Rot. Bonds6

About 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone

2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone (PubChem CID 171881746) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
PubChem CID171881746
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
SMILESNCCC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C12H18N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5-7,13-14H2
InChIKeyGFTACNSUZDFKFC-UHFFFAOYSA-N
XLogP-0.43
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
CID 171882116
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
CID 171882229

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone (CID 171881746) is 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone is NCCC(O)C(O)c1ccc(C(=O)CN)cc1.
What is the InChIKey of 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The InChIKey is GFTACNSUZDFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5-7,13-14H2.
What are the key properties of 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone has a molecular weight of 238.29 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone is sourced from PubChem (CID 171881746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).