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

C13H20N2O3 — CID 171882789

IUPACN-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H20N2O3/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,5-6,14H2,1-2H3,(H,15,16)
InChIKeyHQJJQVAREGTDEC-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.50
Rot. Bonds5

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

N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882789) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882789
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H20N2O3/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,5-6,14H2,1-2H3,(H,15,16)
InChIKeyHQJJQVAREGTDEC-UHFFFAOYSA-N
XLogP0.50
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171882789) is N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(C)c(N)c1.
What is the InChIKey of N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is HQJJQVAREGTDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/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,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 252.31 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).