3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid

C14H18N2O2 — CID 54998542

IUPAC3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)N(CCC#N)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O2/c1-11(2)16(8-4-7-15)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,11H,4,8,10H2,1-2H3,(H,17,18)
InChIKeyDSMYNJSHKIDVBS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.51
Rot. Bonds6

About 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid

3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid (PubChem CID 54998542) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
PubChem CID54998542
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)N(CCC#N)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O2/c1-11(2)16(8-4-7-15)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,11H,4,8,10H2,1-2H3,(H,17,18)
InChIKeyDSMYNJSHKIDVBS-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 54998544
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
4-[[2-cyanoethyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63880764
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
CID 82135626
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid (CID 54998542) is 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid is CC(C)N(CCC#N)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid?
The InChIKey is DSMYNJSHKIDVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(2)16(8-4-7-15)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,11H,4,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid?
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 54998542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).