methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate

C13H21N3O2 — CID 114242330

IUPACmethyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate
SMILESCOC(=O)C(CN)Nc1ccc(C)c(N(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-9-5-6-10(7-12(9)16(2)3)15-11(8-14)13(17)18-4/h5-7,11,15H,8,14H2,1-4H3
InChIKeyJVKISOAIAHJNLF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.97
Rot. Bonds5

About methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate

methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate (PubChem CID 114242330) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate
PubChem CID114242330
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate
SMILESCOC(=O)C(CN)Nc1ccc(C)c(N(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-9-5-6-10(7-12(9)16(2)3)15-11(8-14)13(17)18-4/h5-7,11,15H,8,14H2,1-4H3
InChIKeyJVKISOAIAHJNLF-UHFFFAOYSA-N
XLogP0.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(dimethylamino)-4-methylanilino]butanamide
CID 113297760
methyl 3-[3-(dimethylamino)-4-methylanilino]-2-methylpropanoate
CID 113297784
2-[3-(dimethylamino)-4-methylanilino]hexanoic acid
CID 103260514
2-(aminomethyl)-N-[3-(dimethylamino)-4-methylphenyl]-3-methylbutanamide
CID 115376625
N-tert-butyl-2-[3-(dimethylamino)-4-methylanilino]propanamide
CID 115378236
N-butan-2-yl-2-[3-(dimethylamino)-4-methylanilino]propanamide
CID 115378263
1-[3-(dimethylamino)-4-methylanilino]-3-methoxypropan-2-ol
CID 115378094
N-[3-(dimethylamino)-4-methylphenyl]-2,2-difluoroacetamide
CID 103515923
2-amino-N-[3-(dimethylamino)-4-methylphenyl]-4-methylpentanamide
CID 115377243
2-amino-N-[3-(dimethylamino)-4-methylphenyl]pentanamide
CID 113297671
2-(1-aminocyclobutyl)-N-[3-(dimethylamino)-4-methylphenyl]acetamide
CID 115377322
N-carbamoyl-2-[3-(dimethylamino)-4-methylanilino]acetamide
CID 113297775

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate?
The IUPAC name of methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate (CID 114242330) is methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate?
The canonical SMILES for methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate is COC(=O)C(CN)Nc1ccc(C)c(N(C)C)c1.
What is the InChIKey of methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate?
The InChIKey is JVKISOAIAHJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-5-6-10(7-12(9)16(2)3)15-11(8-14)13(17)18-4/h5-7,11,15H,8,14H2,1-4H3.
What are the key properties of methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate?
methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[3-(dimethylamino)-4-methylanilino]propanoate is sourced from PubChem (CID 114242330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).