3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid

C14H22N2O2 — CID 60839076

IUPAC3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCN(C)C
InChIInChI=1S/C14H22N2O2/c1-12-6-4-5-7-13(12)16(9-8-14(17)18)11-10-15(2)3/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyFMTVSCBJCQGLDE-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.84
Rot. Bonds7

About 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid

3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid (PubChem CID 60839076) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
PubChem CID60839076
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCN(C)C
InChIInChI=1S/C14H22N2O2/c1-12-6-4-5-7-13(12)16(9-8-14(17)18)11-10-15(2)3/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyFMTVSCBJCQGLDE-UHFFFAOYSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid
CID 114528708
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid (CID 60839076) is 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)CCN(C)C.
What is the InChIKey of 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid?
The InChIKey is FMTVSCBJCQGLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-12-6-4-5-7-13(12)16(9-8-14(17)18)11-10-15(2)3/h4-7H,8-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid?
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid is sourced from PubChem (CID 60839076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).