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

C14H18N2O3 — CID 115344008

IUPAC2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)/C=C/c1cccc(N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,15H2,1-3H3,(H,18,19)/b8-7+
InChIKeyQVJFRXTZDBTYHN-BQYQJAHWSA-N
MW262.31 g/mol
LogP1.60
Rot. Bonds4

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

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 115344008) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
PubChem CID115344008
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)/C=C/c1cccc(N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,15H2,1-3H3,(H,18,19)/b8-7+
InChIKeyQVJFRXTZDBTYHN-BQYQJAHWSA-N
XLogP1.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.60
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

3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
CID 115343546
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 115343909
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
(E)-3-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
CID 115343324
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76950005
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
CID 175537141
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-3-(3-aminophenyl)-N-methyl-N-(oxan-4-yl)prop-2-enamide
CID 115342972
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methoxyethyl)prop-2-enamide
CID 115343730

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid (CID 115344008) is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)/C=C/c1cccc(N)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is QVJFRXTZDBTYHN-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,13(18)19)16(3)12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,15H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid?
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115344008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).