N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide

C12H16ClNO3 — CID 171894292

IUPACN-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H16ClNO3/c1-8(15)14-10-4-2-3-9(7-10)12(17)11(16)5-6-13/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,14,15)
InChIKeyZXBNDVABODWZLL-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.67
Rot. Bonds5

About N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide

N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide (PubChem CID 171894292) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
PubChem CID171894292
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H16ClNO3/c1-8(15)14-10-4-2-3-9(7-10)12(17)11(16)5-6-13/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,14,15)
InChIKeyZXBNDVABODWZLL-UHFFFAOYSA-N
XLogP1.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetamide
CID 171858433
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]urea
CID 171858335
N-[3-(1-amino-2-hydroxyethyl)phenyl]acetamide
CID 55296718
N-[3-[(1S)-1,2-diaminoethyl]phenyl]acetamide
CID 66516552
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
N-[3-[1-(but-2-ynylamino)ethyl]phenyl]acetamide
CID 62309945
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[3-[1-(2-methylpropoxyamino)ethyl]phenyl]acetamide
CID 82710844
N-[3-[1-(5-methylhexan-2-ylamino)ethyl]phenyl]acetamide
CID 43206504

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide?
The IUPAC name of N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide (CID 171894292) is N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide?
The canonical SMILES for N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide is CC(=O)Nc1cccc(C(O)C(O)CCCl)c1.
What is the InChIKey of N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide?
The InChIKey is ZXBNDVABODWZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(15)14-10-4-2-3-9(7-10)12(17)11(16)5-6-13/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,14,15).
What are the key properties of N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide?
N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide has a molecular weight of 257.72 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide is sourced from PubChem (CID 171894292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).