3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid

C16H23N3O2 — CID 82330005

IUPAC3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCN(C)C)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H23N3O2/c1-13(16(20)21)11-19(9-8-18(2)3)12-15-6-4-14(10-17)5-7-15/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyUKGCDEZYEHSNBC-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.64
Rot. Bonds8

About 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid

3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (PubChem CID 82330005) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
PubChem CID82330005
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCN(C)C)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H23N3O2/c1-13(16(20)21)11-19(9-8-18(2)3)12-15-6-4-14(10-17)5-7-15/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyUKGCDEZYEHSNBC-UHFFFAOYSA-N
XLogP1.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
CID 82330003
2-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 54942559
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
CID 105345931
2-methyl-3-[3-methylbutyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328908
3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62852803
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile
CID 56503478
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (CID 82330005) is 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is CC(CN(CCN(C)C)Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is UKGCDEZYEHSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13(16(20)21)11-19(9-8-18(2)3)12-15-6-4-14(10-17)5-7-15/h4-7,13H,8-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).