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

C13H18ClNO4 — CID 171882949

IUPACN-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C13H18ClNO4/c1-8(17)15-5-4-12(18)13(19)9-2-3-11(14)10(6-9)7-16/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17)
InChIKeyPMQHAXZAWCXEED-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.75
Rot. Bonds6

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

N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171882949) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171882949
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC NameN-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C13H18ClNO4/c1-8(17)15-5-4-12(18)13(19)9-2-3-11(14)10(6-9)7-16/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17)
InChIKeyPMQHAXZAWCXEED-UHFFFAOYSA-N
XLogP0.75
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutyl]acetamide
CID 171883044
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171882949) is N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(Cl)c(CO)c1.
What is the InChIKey of N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is PMQHAXZAWCXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-8(17)15-5-4-12(18)13(19)9-2-3-11(14)10(6-9)7-16/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 287.74 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).