(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate

C14H13BrN2O2 — CID 115622519

IUPAC(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H13BrN2O2/c1-9-2-5-13(16)12(6-9)14(18)19-8-11-4-3-10(15)7-17-11/h2-7H,8,16H2,1H3
InChIKeyCPNGKWHDWFHOOG-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.09
Rot. Bonds3

About (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate

(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate (PubChem CID 115622519) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate
PubChem CID115622519
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H13BrN2O2/c1-9-2-5-13(16)12(6-9)14(18)19-8-11-4-3-10(15)7-17-11/h2-7H,8,16H2,1H3
InChIKeyCPNGKWHDWFHOOG-UHFFFAOYSA-N
XLogP3.09
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate
CID 115622511
(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
CID 104808521
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
5-bromo-2-[(2-methoxy-4-methylphenoxy)methyl]pyridine
CID 113455729
1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
CID 116602703
iodo 2-amino-5-methylbenzoate
CID 174945201
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
1-[2-[(5-bromo-2-pyridinyl)methoxy]-4-methylphenyl]ethanamine
CID 104796365
decyl 2-amino-5-methylbenzoate
CID 65455832
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
N-(5-bromo-2-pyridinyl)-2-methoxy-N,5-dimethylbenzamide
CID 115274114
1-(2-amino-5-methylphenyl)-2-(4-bromophenyl)ethanone
CID 116581383

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate?
The IUPAC name of (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate (CID 115622519) is (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate.
What is the SMILES notation for (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate?
The canonical SMILES for (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OCc2ccc(Br)cn2)c1.
What is the InChIKey of (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate?
The InChIKey is CPNGKWHDWFHOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-2-5-13(16)12(6-9)14(18)19-8-11-4-3-10(15)7-17-11/h2-7H,8,16H2,1H3.
What are the key properties of (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate?
(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate has a molecular weight of 321.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate is sourced from PubChem (CID 115622519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).