3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid

C17H24N2O2 — CID 84757946

IUPAC3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-5-19(11-10-16(20)21)15(12-18)13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyDSBVGMKSXMUHFJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.35
Rot. Bonds6

About 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid

3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid (PubChem CID 84757946) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
PubChem CID84757946
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-5-19(11-10-16(20)21)15(12-18)13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyDSBVGMKSXMUHFJ-UHFFFAOYSA-N
XLogP3.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
CID 84757987
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid
CID 84757977
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
CID 82124732
2-[butyl(ethyl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 84749031
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
1-(4-tert-butylphenyl)-N,N-diethylethane-1,2-diamine
CID 16642736
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
CID 82348185

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid (CID 84757946) is 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid?
The InChIKey is DSBVGMKSXMUHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-19(11-10-16(20)21)15(12-18)13-6-8-14(9-7-13)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid?
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84757946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).