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

C14H18FN3O2 — CID 107426085

IUPAC2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C14H18FN3O2/c1-17(2)6-7-18(10-13(19)20)9-12-5-3-4-11(8-16)14(12)15/h3-5H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDWWQKADGRBKCAF-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.15
Rot. Bonds7

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

2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426085) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426085
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C14H18FN3O2/c1-17(2)6-7-18(10-13(19)20)9-12-5-3-4-11(8-16)14(12)15/h3-5H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDWWQKADGRBKCAF-UHFFFAOYSA-N
XLogP1.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327942
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429
tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
CID 169245492

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426085) is 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1cccc(C#N)c1F.
What is the InChIKey of 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is DWWQKADGRBKCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-17(2)6-7-18(10-13(19)20)9-12-5-3-4-11(8-16)14(12)15/h3-5H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 279.31 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).