3-phenylpropyl 3-amino-4,5-dichlorobenzoate

C16H15Cl2NO2 — CID 63450185

IUPAC3-phenylpropyl 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCCCc2ccccc2)cc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO2/c17-13-9-12(10-14(19)15(13)18)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,19H2
InChIKeyBLLBWTNBAJXRPR-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.37
Rot. Bonds5

About 3-phenylpropyl 3-amino-4,5-dichlorobenzoate

3-phenylpropyl 3-amino-4,5-dichlorobenzoate (PubChem CID 63450185) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3-phenylpropyl 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-amino-4,5-dichlorobenzoate
PubChem CID63450185
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3-phenylpropyl 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCCCc2ccccc2)cc(Cl)c1Cl
InChIInChI=1S/C16H15Cl2NO2/c17-13-9-12(10-14(19)15(13)18)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,19H2
InChIKeyBLLBWTNBAJXRPR-UHFFFAOYSA-N
XLogP4.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-amino-4,5-dichlorobenzoate?
The IUPAC name of 3-phenylpropyl 3-amino-4,5-dichlorobenzoate (CID 63450185) is 3-phenylpropyl 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for 3-phenylpropyl 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for 3-phenylpropyl 3-amino-4,5-dichlorobenzoate is Nc1cc(C(=O)OCCCc2ccccc2)cc(Cl)c1Cl.
What is the InChIKey of 3-phenylpropyl 3-amino-4,5-dichlorobenzoate?
The InChIKey is BLLBWTNBAJXRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-13-9-12(10-14(19)15(13)18)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,19H2.
What are the key properties of 3-phenylpropyl 3-amino-4,5-dichlorobenzoate?
3-phenylpropyl 3-amino-4,5-dichlorobenzoate has a molecular weight of 324.21 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 63450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).