3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid

C14H18N2O2 — CID 84757783

IUPAC3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
SMILESCCc1ccc(C(C#N)N(C)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-3-11-4-6-12(7-5-11)13(10-15)16(2)9-8-14(17)18/h4-7,13H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyBKMKNDCEAKFOEB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds6

About 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid

3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid (PubChem CID 84757783) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
PubChem CID84757783
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
SMILESCCc1ccc(C(C#N)N(C)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-3-11-4-6-12(7-5-11)13(10-15)16(2)9-8-14(17)18/h4-7,13H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyBKMKNDCEAKFOEB-UHFFFAOYSA-N
XLogP2.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-ethylphenyl)propyl-methylamino]propanoic acid
CID 65063117
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
CID 84748208
3-[tert-butyl-[1-(4-ethylphenyl)propyl]amino]propanoic acid
CID 65058328
3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
2-cyano-3-(4-ethylphenyl)butanoic acid
CID 82024209
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
CID 84757987
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile
CID 84757721
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid (CID 84757783) is 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid is CCc1ccc(C(C#N)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid?
The InChIKey is BKMKNDCEAKFOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-11-4-6-12(7-5-11)13(10-15)16(2)9-8-14(17)18/h4-7,13H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid?
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid is sourced from PubChem (CID 84757783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).