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

C13H18ClNO3 — CID 171882590

IUPACN-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-8-3-4-10(7-11(8)14)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyKJJBEUMFMJCJMU-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.57
Rot. Bonds5

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

N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882590) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882590
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-8-3-4-10(7-11(8)14)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyKJJBEUMFMJCJMU-UHFFFAOYSA-N
XLogP1.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171882590) is N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is KJJBEUMFMJCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-3-4-10(7-11(8)14)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 271.74 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).