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

C12H17ClN2O3 — CID 171882761

IUPACN-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O3/c1-7(16)15-5-4-11(17)12(18)8-2-3-9(13)10(14)6-8/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16)
InChIKeyXRWYCOUBVZOARE-UHFFFAOYSA-N
MW272.73 g/mol
LogP0.84
Rot. Bonds5

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

N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882761) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882761
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O3/c1-7(16)15-5-4-11(17)12(18)8-2-3-9(13)10(14)6-8/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16)
InChIKeyXRWYCOUBVZOARE-UHFFFAOYSA-N
XLogP0.84
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
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-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882686

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide (CID 171882761) is N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(Cl)c(N)c1.
What is the InChIKey of N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is XRWYCOUBVZOARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-7(16)15-5-4-11(17)12(18)8-2-3-9(13)10(14)6-8/h2-3,6,11-12,17-18H,4-5,14H2,1H3,(H,15,16).
What are the key properties of N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 272.73 g/mol, XLogP of 0.84, 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-chlorophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).