[4-(aminomethyl)-2,6-dichlorophenyl] acetate

C9H9Cl2NO2 — CID 174895620

IUPAC[4-(aminomethyl)-2,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(CN)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,4,12H2,1H3
InChIKeyAEHDVOBGJZTKJP-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.38
Rot. Bonds2

About [4-(aminomethyl)-2,6-dichlorophenyl] acetate

[4-(aminomethyl)-2,6-dichlorophenyl] acetate (PubChem CID 174895620) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is [4-(aminomethyl)-2,6-dichlorophenyl] acetate.

Molecular Properties

Compound Name[4-(aminomethyl)-2,6-dichlorophenyl] acetate
PubChem CID174895620
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name[4-(aminomethyl)-2,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(CN)cc1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,4,12H2,1H3
InChIKeyAEHDVOBGJZTKJP-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(aminomethyl)-2,6-dichlorophenyl] acetate 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

[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
CID 593738
2-(3,4-diacetyloxy-5-chlorophenyl)acetic acid
CID 70526780
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504
(4-amino-2-chloro-6-methylphenyl) acetate
CID 143294448
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
[3,5-dichloro-4-(difluoromethoxy)phenyl]methanamine
CID 121228247
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-carbamoylacetamide
CID 28966876
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2,6-dichlorophenyl] acetate?
The IUPAC name of [4-(aminomethyl)-2,6-dichlorophenyl] acetate (CID 174895620) is [4-(aminomethyl)-2,6-dichlorophenyl] acetate.
What is the SMILES notation for [4-(aminomethyl)-2,6-dichlorophenyl] acetate?
The canonical SMILES for [4-(aminomethyl)-2,6-dichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(CN)cc1Cl.
What is the InChIKey of [4-(aminomethyl)-2,6-dichlorophenyl] acetate?
The InChIKey is AEHDVOBGJZTKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,4,12H2,1H3.
What are the key properties of [4-(aminomethyl)-2,6-dichlorophenyl] acetate?
[4-(aminomethyl)-2,6-dichlorophenyl] acetate has a molecular weight of 234.08 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2,6-dichlorophenyl] acetate is sourced from PubChem (CID 174895620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).