methyl 3-(4-amino-3-propoxyanilino)propanoate

C13H20N2O3 — CID 55232749

IUPACmethyl 3-(4-amino-3-propoxyanilino)propanoate
SMILESCCCOc1cc(NCCC(=O)OC)ccc1N
InChIInChI=1S/C13H20N2O3/c1-3-8-18-12-9-10(4-5-11(12)14)15-7-6-13(16)17-2/h4-5,9,15H,3,6-8,14H2,1-2H3
InChIKeyPTIHQBGLUVLVCE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.03
Rot. Bonds7

About methyl 3-(4-amino-3-propoxyanilino)propanoate

methyl 3-(4-amino-3-propoxyanilino)propanoate (PubChem CID 55232749) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-(4-amino-3-propoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-propoxyanilino)propanoate
PubChem CID55232749
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 3-(4-amino-3-propoxyanilino)propanoate
SMILESCCCOc1cc(NCCC(=O)OC)ccc1N
InChIInChI=1S/C13H20N2O3/c1-3-8-18-12-9-10(4-5-11(12)14)15-7-6-13(16)17-2/h4-5,9,15H,3,6-8,14H2,1-2H3
InChIKeyPTIHQBGLUVLVCE-UHFFFAOYSA-N
XLogP2.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-amino-3-propoxyanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
3-(4-amino-3-methoxyanilino)-N-propylpropanamide
CID 63676677
2-propoxy-4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 55232166
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-propoxyanilino)propanoate?
The IUPAC name of methyl 3-(4-amino-3-propoxyanilino)propanoate (CID 55232749) is methyl 3-(4-amino-3-propoxyanilino)propanoate.
What is the SMILES notation for methyl 3-(4-amino-3-propoxyanilino)propanoate?
The canonical SMILES for methyl 3-(4-amino-3-propoxyanilino)propanoate is CCCOc1cc(NCCC(=O)OC)ccc1N.
What is the InChIKey of methyl 3-(4-amino-3-propoxyanilino)propanoate?
The InChIKey is PTIHQBGLUVLVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-8-18-12-9-10(4-5-11(12)14)15-7-6-13(16)17-2/h4-5,9,15H,3,6-8,14H2,1-2H3.
What are the key properties of methyl 3-(4-amino-3-propoxyanilino)propanoate?
methyl 3-(4-amino-3-propoxyanilino)propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-propoxyanilino)propanoate is sourced from PubChem (CID 55232749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).