1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone

C11H14ClNO3 — CID 171862521

IUPAC1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCl)c(N)c1
InChIInChI=1S/C11H14ClNO3/c1-6(14)7-2-3-8(9(13)4-7)11(16)10(15)5-12/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyZCEUUXOIBMOFLR-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone

1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone (PubChem CID 171862521) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
PubChem CID171862521
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCl)c(N)c1
InChIInChI=1S/C11H14ClNO3/c1-6(14)7-2-3-8(9(13)4-7)11(16)10(15)5-12/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyZCEUUXOIBMOFLR-UHFFFAOYSA-N
XLogP1.10
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
CID 171862059
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
CID 171862973

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone (CID 171862521) is 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone is CC(=O)c1ccc(C(O)C(O)CCl)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?
The InChIKey is ZCEUUXOIBMOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-6(14)7-2-3-8(9(13)4-7)11(16)10(15)5-12/h2-4,10-11,15-16H,5,13H2,1H3.
What are the key properties of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone has a molecular weight of 243.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone is sourced from PubChem (CID 171862521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).