(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid

C15H20BrNO2 — CID 114062940

IUPAC(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(CC)N(C)c1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-4-12(5-2)17(3)14-8-6-11(10-13(14)16)7-9-15(18)19/h6-10,12H,4-5H2,1-3H3,(H,18,19)/b9-7+
InChIKeyNJUBSEPIEARFLV-VQHVLOKHSA-N
MW326.23 g/mol
LogP4.17
Rot. Bonds6

About (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 114062940) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
PubChem CID114062940
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(CC)N(C)c1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-4-12(5-2)17(3)14-8-6-11(10-13(14)16)7-9-15(18)19/h6-10,12H,4-5H2,1-3H3,(H,18,19)/b9-7+
InChIKeyNJUBSEPIEARFLV-VQHVLOKHSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114062954
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
CID 70466876
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid (CID 114062940) is (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid is CCC(CC)N(C)c1ccc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NJUBSEPIEARFLV-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-4-12(5-2)17(3)14-8-6-11(10-13(14)16)7-9-15(18)19/h6-10,12H,4-5H2,1-3H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114062940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).