2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid

C15H20N2O3 — CID 175537141

IUPAC2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C(=O)C=Cc1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-3-5-13(15(19)20)17(2)14(18)9-8-11-6-4-7-12(16)10-11/h4,6-10,13H,3,5,16H2,1-2H3,(H,19,20)
InChIKeyCMJPJTLCGOLXOJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.99
Rot. Bonds6

About 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid

2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid (PubChem CID 175537141) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
PubChem CID175537141
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C(=O)C=Cc1cccc(N)c1
InChIInChI=1S/C15H20N2O3/c1-3-5-13(15(19)20)17(2)14(18)9-8-11-6-4-7-12(16)10-11/h4,6-10,13H,3,5,16H2,1-2H3,(H,19,20)
InChIKeyCMJPJTLCGOLXOJ-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
CID 115343324
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
CID 115342801
(E)-3-(3-aminophenyl)-N-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 115344008
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-3-(3-aminophenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 115343909
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
CID 115343398

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid?
The IUPAC name of 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid (CID 175537141) is 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid is CCCC(C(=O)O)N(C)C(=O)C=Cc1cccc(N)c1.
What is the InChIKey of 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid?
The InChIKey is CMJPJTLCGOLXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-5-13(15(19)20)17(2)14(18)9-8-11-6-4-7-12(16)10-11/h4,6-10,13H,3,5,16H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid?
2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid is sourced from PubChem (CID 175537141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).