(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid

C15H15BrN2O2 — CID 103267539

IUPAC(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1cccc2cc(Br)cnc12)C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-2-10(15(19)20)6-7-17-13-5-3-4-11-8-12(16)9-18-14(11)13/h3-6,8-9,17H,2,7H2,1H3,(H,19,20)/b10-6-
InChIKeyRMPZAOWJMAXMRL-POHAHGRESA-N
MW335.20 g/mol
LogP3.83
Rot. Bonds5

About (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid

(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid (PubChem CID 103267539) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
PubChem CID103267539
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1cccc2cc(Br)cnc12)C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-2-10(15(19)20)6-7-17-13-5-3-4-11-8-12(16)9-18-14(11)13/h3-6,8-9,17H,2,7H2,1H3,(H,19,20)/b10-6-
InChIKeyRMPZAOWJMAXMRL-POHAHGRESA-N
XLogP3.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533
5-[(3-bromoquinolin-8-yl)amino]pentanoic acid
CID 116784480
3-bromo-N-(3-ethoxypropyl)quinolin-8-amine
CID 116784215
2-[(3-bromoquinolin-8-yl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 116784232
3-bromo-N-pentan-3-ylquinolin-8-amine
CID 116783436
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
2-N-(3-bromoquinolin-8-yl)-2-methylbutane-1,2-diamine
CID 116783708
methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
CID 103267542
[1-[[(3-bromoquinolin-8-yl)amino]methyl]cyclohexyl]methanol
CID 116783182
3-bromo-N-hept-6-enylquinolin-8-amine
CID 107007179
2-(aminomethyl)-N-(3-bromoquinolin-8-yl)-2-ethylbutanamide
CID 116784341
(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
CID 103246185

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid (CID 103267539) is (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid is CC/C(=C/CNc1cccc2cc(Br)cnc12)C(=O)O.
What is the InChIKey of (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is RMPZAOWJMAXMRL-POHAHGRESA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-10(15(19)20)6-7-17-13-5-3-4-11-8-12(16)9-18-14(11)13/h3-6,8-9,17H,2,7H2,1H3,(H,19,20)/b10-6-.
What are the key properties of (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid?
(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103267539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).