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

C14H19N3O2 — CID 107425157

IUPAC2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H19N3O2/c1-16(2)6-7-17(11-14(18)19)10-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyGERLPQDEKSLGRW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.01
Rot. Bonds7

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

2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425157) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425157
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H19N3O2/c1-16(2)6-7-17(11-14(18)19)10-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyGERLPQDEKSLGRW-UHFFFAOYSA-N
XLogP1.01
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
CID 146083512
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425157) is 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is GERLPQDEKSLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16(2)6-7-17(11-14(18)19)10-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).