4-[methyl(propyl)amino]but-2-enoic acid

C8H15NO2 — CID 76941132

IUPAC4-[methyl(propyl)amino]but-2-enoic acid
SMILESCCCN(C)CC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-6-9(2)7-4-5-8(10)11/h4-5H,3,6-7H2,1-2H3,(H,10,11)
InChIKeyHXJRFWYZTCIZLC-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.97
Rot. Bonds5

About 4-[methyl(propyl)amino]but-2-enoic acid

4-[methyl(propyl)amino]but-2-enoic acid (PubChem CID 76941132) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-[methyl(propyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(propyl)amino]but-2-enoic acid
PubChem CID76941132
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-[methyl(propyl)amino]but-2-enoic acid
SMILESCCCN(C)CC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-6-9(2)7-4-5-8(10)11/h4-5H,3,6-7H2,1-2H3,(H,10,11)
InChIKeyHXJRFWYZTCIZLC-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
N-methyl-N-propylbut-2-en-1-amine
CID 123499797
4-[butan-2-yl(methyl)amino]but-2-enoic acid
CID 76941134
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
(E)-hex-2-enoic acid
CID 5282707
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
docosakis(hex-2-enoic acid);phosphane
CID 174896095
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
CID 167486900

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(propyl)amino]but-2-enoic acid (CID 76941132) is 4-[methyl(propyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(propyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(propyl)amino]but-2-enoic acid is CCCN(C)CC=CC(=O)O.
What is the InChIKey of 4-[methyl(propyl)amino]but-2-enoic acid?
The InChIKey is HXJRFWYZTCIZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-6-9(2)7-4-5-8(10)11/h4-5H,3,6-7H2,1-2H3,(H,10,11).
What are the key properties of 4-[methyl(propyl)amino]but-2-enoic acid?
4-[methyl(propyl)amino]but-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propyl)amino]but-2-enoic acid is sourced from PubChem (CID 76941132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).