methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate

C16H17BrN2O3 — CID 11728230

IUPACmethyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
SMILESCCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C16H17BrN2O3/c1-3-19(10-12-8-13(17)5-6-14(12)20)15-7-4-11(9-18-15)16(21)22-2/h4-9,20H,3,10H2,1-2H3
InChIKeyCHPMQYMJXQDPDJ-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.36
Rot. Bonds5

About methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate

methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate (PubChem CID 11728230) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
PubChem CID11728230
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Namemethyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
SMILESCCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C16H17BrN2O3/c1-3-19(10-12-8-13(17)5-6-14(12)20)15-7-4-11(9-18-15)16(21)22-2/h4-9,20H,3,10H2,1-2H3
InChIKeyCHPMQYMJXQDPDJ-UHFFFAOYSA-N
XLogP3.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
CID 22105580
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
methyl 4-[[6-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 48650816
4-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-methyl-3-nitrobenzamide
CID 133381074
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 133381071
methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate
CID 155348274
6-[(5-bromo-2-propoxyphenyl)methyl-ethylamino]pyridazine-3-carboxylic acid
CID 22622530
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate (CID 11728230) is methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate is CCN(Cc1cc(Br)ccc1O)c1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The InChIKey is CHPMQYMJXQDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-3-19(10-12-8-13(17)5-6-14(12)20)15-7-4-11(9-18-15)16(21)22-2/h4-9,20H,3,10H2,1-2H3.
What are the key properties of methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 11728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).