1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone

C12H16ClNO3 — CID 171881579

IUPAC1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCN)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(15)9-6-8(2-3-10(9)13)12(17)11(16)4-5-14/h2-3,6,11-12,16-17H,4-5,14H2,1H3
InChIKeyFTYWSDNMZQSMFS-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.29
Rot. Bonds5

About 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone

1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone (PubChem CID 171881579) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
PubChem CID171881579
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCN)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(15)9-6-8(2-3-10(9)13)12(17)11(16)4-5-14/h2-3,6,11-12,16-17H,4-5,14H2,1H3
InChIKeyFTYWSDNMZQSMFS-UHFFFAOYSA-N
XLogP1.29
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone (CID 171881579) is 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone is CC(=O)c1cc(C(O)C(O)CCN)ccc1Cl.
What is the InChIKey of 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The InChIKey is FTYWSDNMZQSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(15)9-6-8(2-3-10(9)13)12(17)11(16)4-5-14/h2-3,6,11-12,16-17H,4-5,14H2,1H3.
What are the key properties of 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone has a molecular weight of 257.72 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone is sourced from PubChem (CID 171881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).