1-phenylethyl 3-amino-4,5-dichlorobenzoate

C15H13Cl2NO2 — CID 61308316

IUPAC1-phenylethyl 3-amino-4,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(N)c(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C15H13Cl2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)11-7-12(16)14(17)13(18)8-11/h2-9H,18H2,1H3
InChIKeySRZCNBDRLFDXIQ-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.49
Rot. Bonds3

About 1-phenylethyl 3-amino-4,5-dichlorobenzoate

1-phenylethyl 3-amino-4,5-dichlorobenzoate (PubChem CID 61308316) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 1-phenylethyl 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-amino-4,5-dichlorobenzoate
PubChem CID61308316
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name1-phenylethyl 3-amino-4,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(N)c(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C15H13Cl2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)11-7-12(16)14(17)13(18)8-11/h2-9H,18H2,1H3
InChIKeySRZCNBDRLFDXIQ-UHFFFAOYSA-N
XLogP4.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phenylethyl 3-amino-4,5-dichlorobenzoate 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

1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
1-phenylethyl benzoate
CID 174857426
3-amino-4,5-dichloro-N-methyl-N-(1-phenylethyl)benzamide
CID 61113833
3-amino-4,5-dichloro-N-(2-phenylpropyl)benzamide
CID 61113200
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl 3-aminothiophene-2-carboxylate
CID 61309252
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-amino-4,5-dichlorobenzoate?
The IUPAC name of 1-phenylethyl 3-amino-4,5-dichlorobenzoate (CID 61308316) is 1-phenylethyl 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for 1-phenylethyl 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for 1-phenylethyl 3-amino-4,5-dichlorobenzoate is CC(OC(=O)c1cc(N)c(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-amino-4,5-dichlorobenzoate?
The InChIKey is SRZCNBDRLFDXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)11-7-12(16)14(17)13(18)8-11/h2-9H,18H2,1H3.
What are the key properties of 1-phenylethyl 3-amino-4,5-dichlorobenzoate?
1-phenylethyl 3-amino-4,5-dichlorobenzoate has a molecular weight of 310.18 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 61308316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).