pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate

C14H13BrN2O2 — CID 107873634

IUPACpyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCc1ccncc1
InChIInChI=1S/C14H13BrN2O2/c1-9-12(6-11(15)7-13(9)16)14(18)19-8-10-2-4-17-5-3-10/h2-7H,8,16H2,1H3
InChIKeyQWWMORPHRQJXGW-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.09
Rot. Bonds3

About pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate

pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873634) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873634
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Namepyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCc1ccncc1
InChIInChI=1S/C14H13BrN2O2/c1-9-12(6-11(15)7-13(9)16)14(18)19-8-10-2-4-17-5-3-10/h2-7H,8,16H2,1H3
InChIKeyQWWMORPHRQJXGW-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

(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
(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
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
(3-amino-5-bromo-2-methylphenyl)-(2,5-diethylphenyl)methanone
CID 107874174
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
pyridin-4-ylmethyl 2-amino-6-methylbenzoate
CID 61323419
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate (CID 107873634) is pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is QWWMORPHRQJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-12(6-11(15)7-13(9)16)14(18)19-8-10-2-4-17-5-3-10/h2-7H,8,16H2,1H3.
What are the key properties of pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate?
pyridin-4-ylmethyl 3-amino-5-bromo-2-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 pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).