(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate

C14H12Cl2N2O2 — CID 107309367

IUPAC(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c15-12-3-1-2-8(13(12)16)7-20-14(19)9-4-10(17)6-11(18)5-9/h1-6H,7,17-18H2
InChIKeyLRNPYTGLQJSHAV-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.51
Rot. Bonds3

About (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate

(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate (PubChem CID 107309367) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
PubChem CID107309367
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c15-12-3-1-2-8(13(12)16)7-20-14(19)9-4-10(17)6-11(18)5-9/h1-6H,7,17-18H2
InChIKeyLRNPYTGLQJSHAV-UHFFFAOYSA-N
XLogP3.51
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
CID 102858239
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chlorophenyl)methyl 4-amino-3-hydroxybenzoate
CID 61277658
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
1-(4-aminophenyl)-2-(2,3-dichlorophenyl)ethanone
CID 107308085
(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 115984102
ethyl 4-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107305560
(3-chloro-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate?
The IUPAC name of (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate (CID 107309367) is (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate.
What is the SMILES notation for (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate?
The canonical SMILES for (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCc2cccc(Cl)c2Cl)c1.
What is the InChIKey of (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate?
The InChIKey is LRNPYTGLQJSHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c15-12-3-1-2-8(13(12)16)7-20-14(19)9-4-10(17)6-11(18)5-9/h1-6H,7,17-18H2.
What are the key properties of (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate?
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate has a molecular weight of 311.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)methyl 3,5-diaminobenzoate is sourced from PubChem (CID 107309367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).