4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid

C13H16N2O3 — CID 54920383

IUPAC4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
SMILESN#CCOc1cccc(CNCCCC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-6-8-18-12-4-1-3-11(9-12)10-15-7-2-5-13(16)17/h1,3-4,9,15H,2,5,7-8,10H2,(H,16,17)
InChIKeyRNTMOHRPMBBKSD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.54
Rot. Bonds8

About 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid

4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid (PubChem CID 54920383) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
PubChem CID54920383
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
SMILESN#CCOc1cccc(CNCCCC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-6-8-18-12-4-1-3-11(9-12)10-15-7-2-5-13(16)17/h1,3-4,9,15H,2,5,7-8,10H2,(H,16,17)
InChIKeyRNTMOHRPMBBKSD-UHFFFAOYSA-N
XLogP1.54
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
CID 43770866
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
2-[[3-(cyanomethoxy)phenyl]methylamino]-N-ethyl-N-methylacetamide
CID 107843173
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid (CID 54920383) is 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid is N#CCOc1cccc(CNCCCC(=O)O)c1.
What is the InChIKey of 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid?
The InChIKey is RNTMOHRPMBBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-6-8-18-12-4-1-3-11(9-12)10-15-7-2-5-13(16)17/h1,3-4,9,15H,2,5,7-8,10H2,(H,16,17).
What are the key properties of 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid?
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 54920383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).