3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid

C14H18N2O2 — CID 62852593

IUPAC3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-16(9-11(2)14(17)18)10-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyPFMFHBCGZDAYCJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.10
Rot. Bonds6

About 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid

3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62852593) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID62852593
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-16(9-11(2)14(17)18)10-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyPFMFHBCGZDAYCJ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65062098
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321171

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 62852593) is 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1cccc(C#N)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is PFMFHBCGZDAYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-16(9-11(2)14(17)18)10-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).