methyl 2-amino-4-(N,3-dimethylanilino)butanoate

C13H20N2O2 — CID 63053473

IUPACmethyl 2-amino-4-(N,3-dimethylanilino)butanoate
SMILESCOC(=O)C(N)CCN(C)c1cccc(C)c1
InChIInChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15(2)8-7-12(14)13(16)17-3/h4-6,9,12H,7-8,14H2,1-3H3
InChIKeyUPYLPBKBHAPSGD-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.32
Rot. Bonds5

About methyl 2-amino-4-(N,3-dimethylanilino)butanoate

methyl 2-amino-4-(N,3-dimethylanilino)butanoate (PubChem CID 63053473) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-amino-4-(N,3-dimethylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(N,3-dimethylanilino)butanoate
PubChem CID63053473
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-amino-4-(N,3-dimethylanilino)butanoate
SMILESCOC(=O)C(N)CCN(C)c1cccc(C)c1
InChIInChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15(2)8-7-12(14)13(16)17-3/h4-6,9,12H,7-8,14H2,1-3H3
InChIKeyUPYLPBKBHAPSGD-UHFFFAOYSA-N
XLogP1.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
CID 63053650
ethyl 4-(N,3-dimethylanilino)-2-(methylamino)butanoate
CID 55144515
ethyl 2-amino-4-(3-methoxy-N-methylanilino)butanoate
CID 63055390
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
2-amino-4-(N,3-dimethylanilino)butanenitrile
CID 63027364
(2R)-2-amino-N-methyl-N-(3-methylphenyl)pentanamide
CID 103794882
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
4-amino-3-methoxy-N-methyl-N-(3-methylphenyl)butanamide
CID 103155733
methyl 4-(3-methoxy-N-methylanilino)-2-(methylamino)butanoate
CID 63055038
methyl 4-(N-methylanilino)-2-(propan-2-ylamino)butanoate
CID 63029737
4-(N,3-dimethylanilino)-2-(propylamino)butan-1-ol
CID 64789732

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(N,3-dimethylanilino)butanoate?
The IUPAC name of methyl 2-amino-4-(N,3-dimethylanilino)butanoate (CID 63053473) is methyl 2-amino-4-(N,3-dimethylanilino)butanoate.
What is the SMILES notation for methyl 2-amino-4-(N,3-dimethylanilino)butanoate?
The canonical SMILES for methyl 2-amino-4-(N,3-dimethylanilino)butanoate is COC(=O)C(N)CCN(C)c1cccc(C)c1.
What is the InChIKey of methyl 2-amino-4-(N,3-dimethylanilino)butanoate?
The InChIKey is UPYLPBKBHAPSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15(2)8-7-12(14)13(16)17-3/h4-6,9,12H,7-8,14H2,1-3H3.
What are the key properties of methyl 2-amino-4-(N,3-dimethylanilino)butanoate?
methyl 2-amino-4-(N,3-dimethylanilino)butanoate has a molecular weight of 236.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(N,3-dimethylanilino)butanoate is sourced from PubChem (CID 63053473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).