2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid

C14H12BrClN2O2 — CID 114919409

IUPAC2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid
SMILESCC(Nc1cc(C(=O)O)c(Cl)cn1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c1-8(9-3-2-4-10(15)5-9)18-13-6-11(14(19)20)12(16)7-17-13/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyXJSXHYVRJMAXLG-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.37
Rot. Bonds4

About 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid

2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid (PubChem CID 114919409) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid
PubChem CID114919409
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid
SMILESCC(Nc1cc(C(=O)O)c(Cl)cn1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c1-8(9-3-2-4-10(15)5-9)18-13-6-11(14(19)20)12(16)7-17-13/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyXJSXHYVRJMAXLG-UHFFFAOYSA-N
XLogP4.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(1-phenylpropylamino)pyridine-4-carboxylic acid
CID 114919545
5-bromo-N-[1-(3-bromophenyl)ethyl]-4-methylpyridin-2-amine
CID 114869184
6-[1-(3-bromophenyl)ethylamino]pyridazine-3-carboxamide
CID 79099168
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
2-(4-bromoanilino)-5-chloropyridine-4-carboxylic acid
CID 114919117
6-[1-(3-bromophenyl)ethylamino]-N-methylpyridazine-3-carboxamide
CID 79207097
N-[1-(3-bromophenyl)ethyl]-4-chloropyridine-3-carboxamide
CID 81227386
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
5-chloro-2-(2,3-dichloroanilino)pyridine-4-carboxylic acid
CID 114919169
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dichlorobenzamide
CID 28558105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid (CID 114919409) is 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid is CC(Nc1cc(C(=O)O)c(Cl)cn1)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid?
The InChIKey is XJSXHYVRJMAXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-8(9-3-2-4-10(15)5-9)18-13-6-11(14(19)20)12(16)7-17-13/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid?
2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid has a molecular weight of 355.62 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)ethylamino]-5-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 114919409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).