(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid

C10H20N2O2 — CID 63693869

IUPAC(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
SMILESCN(C)CCCN(C)C/C=C/C(=O)O
InChIInChI=1S/C10H20N2O2/c1-11(2)7-5-9-12(3)8-4-6-10(13)14/h4,6H,5,7-9H2,1-3H3,(H,13,14)/b6-4+
InChIKeyYTBBRNYLIRCHNU-GQCTYLIASA-N
MW200.28 g/mol
LogP0.51
Rot. Bonds7

About (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid

(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid (PubChem CID 63693869) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
PubChem CID63693869
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
SMILESCN(C)CCCN(C)C/C=C/C(=O)O
InChIInChI=1S/C10H20N2O2/c1-11(2)7-5-9-12(3)8-4-6-10(13)14/h4,6H,5,7-9H2,1-3H3,(H,13,14)/b6-4+
InChIKeyYTBBRNYLIRCHNU-GQCTYLIASA-N
XLogP0.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(propyl)amino]but-2-enoic acid
CID 76941132
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
CID 77017356
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 77051248
(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
CID 62343537
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
CID 115237375
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid (CID 63693869) is (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid is CN(C)CCCN(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid?
The InChIKey is YTBBRNYLIRCHNU-GQCTYLIASA-N. The full InChI is InChI=1S/C10H20N2O2/c1-11(2)7-5-9-12(3)8-4-6-10(13)14/h4,6H,5,7-9H2,1-3H3,(H,13,14)/b6-4+.
What are the key properties of (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid?
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid has a molecular weight of 200.28 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 63693869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).