prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate

C13H18N2O2 — CID 129109362

IUPACprop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate
SMILESC=CCOC(=O)CN(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2O2/c1-3-8-17-13(16)10-15(2)9-11-4-6-12(14)7-5-11/h3-7H,1,8-10,14H2,2H3
InChIKeyJVCDDSVJHFOKFY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.43
Rot. Bonds6

About prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate

prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate (PubChem CID 129109362) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate
PubChem CID129109362
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameprop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate
SMILESC=CCOC(=O)CN(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2O2/c1-3-8-17-13(16)10-15(2)9-11-4-6-12(14)7-5-11/h3-7H,1,8-10,14H2,2H3
InChIKeyJVCDDSVJHFOKFY-UHFFFAOYSA-N
XLogP1.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite
CID 174724971
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
2-[(4-aminophenyl)methyl-methylamino]ethanol
CID 23507043
prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
CID 171502569
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800
ethyl N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]carbamate
CID 9167602
2-[(4-aminophenyl)methyl-methylamino]-N-(4-bromophenyl)acetamide
CID 43458291
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate?
The IUPAC name of prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate (CID 129109362) is prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate.
What is the SMILES notation for prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate?
The canonical SMILES for prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate is C=CCOC(=O)CN(C)Cc1ccc(N)cc1.
What is the InChIKey of prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate?
The InChIKey is JVCDDSVJHFOKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-8-17-13(16)10-15(2)9-11-4-6-12(14)7-5-11/h3-7H,1,8-10,14H2,2H3.
What are the key properties of prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate?
prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate has a molecular weight of 234.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 129109362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).