(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

C13H15BrN2O3 — CID 114061884

IUPAC(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)CN(C)c1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-15-12(17)8-16(2)11-5-4-10(14)7-9(11)3-6-13(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19)/b6-3+
InChIKeyBTPVCSRUIHWBDE-ZZXKWVIFSA-N
MW327.18 g/mol
LogP1.73
Rot. Bonds5

About (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 114061884) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
PubChem CID114061884
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)CN(C)c1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-15-12(17)8-16(2)11-5-4-10(14)7-9(11)3-6-13(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19)/b6-3+
InChIKeyBTPVCSRUIHWBDE-ZZXKWVIFSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.73
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

4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
2-[5-bromo-2-(ethylaminomethyl)-N-methylanilino]-N-methylacetamide
CID 43375159
2-(5-chloro-2-formyl-N-methylanilino)-N-methylacetamide
CID 114843948
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide
CID 54984775
3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (CID 114061884) is (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is CNC(=O)CN(C)c1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is BTPVCSRUIHWBDE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-15-12(17)8-16(2)11-5-4-10(14)7-9(11)3-6-13(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19)/b6-3+.
What are the key properties of (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114061884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).