(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate

C16H16ClNO2 — CID 60644644

IUPAC(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)13-3-4-14(17)15(18)8-13/h3-8H,9,18H2,1-2H3
InChIKeyVAOFLDVLUQBFEJ-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.90
Rot. Bonds3

About (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate

(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 60644644) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID60644644
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)13-3-4-14(17)15(18)8-13/h3-8H,9,18H2,1-2H3
InChIKeyVAOFLDVLUQBFEJ-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate (CID 60644644) is (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate is Cc1cc(C)cc(COC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is VAOFLDVLUQBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)13-3-4-14(17)15(18)8-13/h3-8H,9,18H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate?
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate has a molecular weight of 289.76 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 60644644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).