(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate

C16H16ClNO2 — CID 115936083

IUPAC(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2cccc(N)c2Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-10-6-11(2)8-12(7-10)9-20-16(19)13-4-3-5-14(18)15(13)17/h3-8H,9,18H2,1-2H3
InChIKeyPYQZRIFIHIBGAL-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.90
Rot. Bonds3

About (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate

(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate (PubChem CID 115936083) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
PubChem CID115936083
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2cccc(N)c2Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-10-6-11(2)8-12(7-10)9-20-16(19)13-4-3-5-14(18)15(13)17/h3-8H,9,18H2,1-2H3
InChIKeyPYQZRIFIHIBGAL-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

pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 115936068
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
3-amino-2-chloro-N-[(3-methylphenyl)methyl]benzamide
CID 112575105

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate (CID 115936083) is (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate is Cc1cc(C)cc(COC(=O)c2cccc(N)c2Cl)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is PYQZRIFIHIBGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-6-11(2)8-12(7-10)9-20-16(19)13-4-3-5-14(18)15(13)17/h3-8H,9,18H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate?
(3,5-dimethylphenyl)methyl 3-amino-2-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-2-chlorobenzoate is sourced from PubChem (CID 115936083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).