3-(4-amino-2-methylanilino)propanoate

C10H13N2O2- — CID 23104650

IUPAC3-(4-amino-2-methylanilino)propanoate
SMILESCc1cc(N)ccc1NCCC(=O)[O-]
InChIInChI=1S/C10H14N2O2/c1-7-6-8(11)2-3-9(7)12-5-4-10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14)/p-1
InChIKeyGPSKRNPIURSVMT-UHFFFAOYSA-M
MW193.23 g/mol
LogP0.13
Rot. Bonds4

About 3-(4-amino-2-methylanilino)propanoate

3-(4-amino-2-methylanilino)propanoate (PubChem CID 23104650) has the molecular formula C10H13N2O2- and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-(4-amino-2-methylanilino)propanoate.

Molecular Properties

Compound Name3-(4-amino-2-methylanilino)propanoate
PubChem CID23104650
Molecular FormulaC10H13N2O2-
Molecular Weight193.23 g/mol
Exact Mass193.10
IUPAC Name3-(4-amino-2-methylanilino)propanoate
SMILESCc1cc(N)ccc1NCCC(=O)[O-]
InChIInChI=1S/C10H14N2O2/c1-7-6-8(11)2-3-9(7)12-5-4-10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14)/p-1
InChIKeyGPSKRNPIURSVMT-UHFFFAOYSA-M
XLogP0.13
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
2-(4-amino-2-methylanilino)-N-(2-hydroxyethyl)ethanesulfonamide
CID 58586704
N-(4-amino-2-methylphenyl)propanamide
CID 839309
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
CID 69433542
3-(4-amino-2-methylanilino)-2,2-dimethylpropan-1-ol
CID 23104306
1-N-(6-methoxyhexyl)-2-methylbenzene-1,4-diamine
CID 58596116
bis[3-(4-amino-2-methylanilino)propyl]-ethyl-methylazanium
CID 89397376
3-(4-amino-2-iodoanilino)-N-methylpropanamide
CID 66092939
3-(4-amino-2-iodoanilino)-N,N-dimethylpropanamide
CID 66092727
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
1-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 43343022

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylanilino)propanoate?
The IUPAC name of 3-(4-amino-2-methylanilino)propanoate (CID 23104650) is 3-(4-amino-2-methylanilino)propanoate.
What is the SMILES notation for 3-(4-amino-2-methylanilino)propanoate?
The canonical SMILES for 3-(4-amino-2-methylanilino)propanoate is Cc1cc(N)ccc1NCCC(=O)[O-].
What is the InChIKey of 3-(4-amino-2-methylanilino)propanoate?
The InChIKey is GPSKRNPIURSVMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O2/c1-7-6-8(11)2-3-9(7)12-5-4-10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14)/p-1.
What are the key properties of 3-(4-amino-2-methylanilino)propanoate?
3-(4-amino-2-methylanilino)propanoate has a molecular weight of 193.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylanilino)propanoate is sourced from PubChem (CID 23104650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).