3-(chloromethyl)aniline;methyl 2-phenylacetate

C16H18ClNO2 — CID 18329589

IUPAC3-(chloromethyl)aniline;methyl 2-phenylacetate
SMILESCOC(=O)Cc1ccccc1.Nc1cccc(CCl)c1
InChIInChI=1S/C9H10O2.C7H8ClN/c1-11-9(10)7-8-5-3-2-4-6-8;8-5-6-2-1-3-7(9)4-6/h2-6H,7H2,1H3;1-4H,5,9H2
InChIKeyUEJWLITUZWSDKM-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.41
Rot. Bonds3

About 3-(chloromethyl)aniline;methyl 2-phenylacetate

3-(chloromethyl)aniline;methyl 2-phenylacetate (PubChem CID 18329589) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-(chloromethyl)aniline;methyl 2-phenylacetate.

Molecular Properties

Compound Name3-(chloromethyl)aniline;methyl 2-phenylacetate
PubChem CID18329589
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-(chloromethyl)aniline;methyl 2-phenylacetate
SMILESCOC(=O)Cc1ccccc1.Nc1cccc(CCl)c1
InChIInChI=1S/C9H10O2.C7H8ClN/c1-11-9(10)7-8-5-3-2-4-6-8;8-5-6-2-1-3-7(9)4-6/h2-6H,7H2,1H3;1-4H,5,9H2
InChIKeyUEJWLITUZWSDKM-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)aniline;methyl 2-phenylacetate 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

CID 172801156
CID 172801156
3-(chloromethyl)aniline
CID 18329590
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348
methyl 2-phenylacetate;pyridine
CID 22282999
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
2-(3-aminophenyl)-N-phenylmethoxyacetamide
CID 65350168
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)aniline;methyl 2-phenylacetate?
The IUPAC name of 3-(chloromethyl)aniline;methyl 2-phenylacetate (CID 18329589) is 3-(chloromethyl)aniline;methyl 2-phenylacetate.
What is the SMILES notation for 3-(chloromethyl)aniline;methyl 2-phenylacetate?
The canonical SMILES for 3-(chloromethyl)aniline;methyl 2-phenylacetate is COC(=O)Cc1ccccc1.Nc1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)aniline;methyl 2-phenylacetate?
The InChIKey is UEJWLITUZWSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H8ClN/c1-11-9(10)7-8-5-3-2-4-6-8;8-5-6-2-1-3-7(9)4-6/h2-6H,7H2,1H3;1-4H,5,9H2.
What are the key properties of 3-(chloromethyl)aniline;methyl 2-phenylacetate?
3-(chloromethyl)aniline;methyl 2-phenylacetate has a molecular weight of 291.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)aniline;methyl 2-phenylacetate is sourced from PubChem (CID 18329589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).