(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate

C17H18BrNO2 — CID 107873811

IUPAC(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1ccc(COC(=O)c2cc(Br)cc(N)c2C)cc1C
InChIInChI=1S/C17H18BrNO2/c1-10-4-5-13(6-11(10)2)9-21-17(20)15-7-14(18)8-16(19)12(15)3/h4-8H,9,19H2,1-3H3
InChIKeyYQHRAIALZCHUQA-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.31
Rot. Bonds3

About (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate

(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873811) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873811
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1ccc(COC(=O)c2cc(Br)cc(N)c2C)cc1C
InChIInChI=1S/C17H18BrNO2/c1-10-4-5-13(6-11(10)2)9-21-17(20)15-7-14(18)8-16(19)12(15)3/h4-8H,9,19H2,1-3H3
InChIKeyYQHRAIALZCHUQA-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.31
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-5-bromo-2-methylbenzoate
CID 107873634
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
(3-amino-5-bromo-2-methylphenyl)-(2,5-diethylphenyl)methanone
CID 107874174
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate (CID 107873811) is (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate is Cc1ccc(COC(=O)c2cc(Br)cc(N)c2C)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is YQHRAIALZCHUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-10-4-5-13(6-11(10)2)9-21-17(20)15-7-14(18)8-16(19)12(15)3/h4-8H,9,19H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate?
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 348.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).