2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid

C13H13N3O3 — CID 43532580

IUPAC2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid
SMILESN#CCN(CC#N)CCOc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c14-5-7-16(8-6-15)9-10-19-12-4-2-1-3-11(12)13(17)18/h1-4H,7-10H2,(H,17,18)
InChIKeyMIBKTLFAUPNDKL-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.11
Rot. Bonds7

About 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid

2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid (PubChem CID 43532580) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid
PubChem CID43532580
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid
SMILESN#CCN(CC#N)CCOc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c14-5-7-16(8-6-15)9-10-19-12-4-2-1-3-11(12)13(17)18/h1-4H,7-10H2,(H,17,18)
InChIKeyMIBKTLFAUPNDKL-UHFFFAOYSA-N
XLogP1.11
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile
CID 43365602
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-[ethyl(thiophen-2-ylmethyl)amino]ethoxy]benzoic acid
CID 61436692
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
2-[2-[cyclopropyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
CID 54994962

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid (CID 43532580) is 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid is N#CCN(CC#N)CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid?
The InChIKey is MIBKTLFAUPNDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-5-7-16(8-6-15)9-10-19-12-4-2-1-3-11(12)13(17)18/h1-4H,7-10H2,(H,17,18).
What are the key properties of 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid?
2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 43532580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).