N-[(4-aminophenyl)methyl]-2-chloroacetamide

C9H11ClN2O — CID 21219637

IUPACN-[(4-aminophenyl)methyl]-2-chloroacetamide
SMILESNc1ccc(CNC(=O)CCl)cc1
InChIInChI=1S/C9H11ClN2O/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13)
InChIKeyBWVVGNZSNBIAAU-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.12
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-2-chloroacetamide

N-[(4-aminophenyl)methyl]-2-chloroacetamide (PubChem CID 21219637) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2-chloroacetamide
PubChem CID21219637
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC NameN-[(4-aminophenyl)methyl]-2-chloroacetamide
SMILESNc1ccc(CNC(=O)CCl)cc1
InChIInChI=1S/C9H11ClN2O/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13)
InChIKeyBWVVGNZSNBIAAU-UHFFFAOYSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-2-chloroacetamide 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

3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
CID 167866083
N-[(4-aminophenyl)methyl]-3,3-dimethylbutanamide
CID 60893152
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
N-[(4-aminophenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503389
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539487
N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110483777
2-chloro-N-[(3,5-dimethylphenyl)methyl]acetamide
CID 12767964
2-acetamido-N-[(4-aminophenyl)methyl]acetamide;methoxymethane
CID 143901890

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-2-chloroacetamide (CID 21219637) is N-[(4-aminophenyl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2-chloroacetamide is Nc1ccc(CNC(=O)CCl)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2-chloroacetamide?
The InChIKey is BWVVGNZSNBIAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6,11H2,(H,12,13).
What are the key properties of N-[(4-aminophenyl)methyl]-2-chloroacetamide?
N-[(4-aminophenyl)methyl]-2-chloroacetamide has a molecular weight of 198.65 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2-chloroacetamide is sourced from PubChem (CID 21219637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).