(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate

C16H16ClNO2 — CID 102706084

IUPAC(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C16H16ClNO2/c1-10-7-11(2)15(18)8-14(10)16(19)20-9-12-3-5-13(17)6-4-12/h3-8H,9,18H2,1-2H3
InChIKeySROBGAAHQDKMMZ-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.90
Rot. Bonds3

About (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate

(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706084) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706084
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C16H16ClNO2/c1-10-7-11(2)15(18)8-14(10)16(19)20-9-12-3-5-13(17)6-4-12/h3-8H,9,18H2,1-2H3
InChIKeySROBGAAHQDKMMZ-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

(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
CID 164972526
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-propan-2-ylphenyl)methyl 2-amino-4-chlorobenzoate
CID 60644459
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate (CID 102706084) is (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCc2ccc(Cl)cc2)cc1N.
What is the InChIKey of (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is SROBGAAHQDKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-7-11(2)15(18)8-14(10)16(19)20-9-12-3-5-13(17)6-4-12/h3-8H,9,18H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate 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 (4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).