4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid

C14H18N2O3 — CID 60782816

IUPAC4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H18N2O3/c1-11(16-9-2-3-14(17)18)12-4-6-13(7-5-12)19-10-8-15/h4-7,11,16H,2-3,9-10H2,1H3,(H,17,18)
InChIKeyPNLJVLDEFDHPHI-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.10
Rot. Bonds8

About 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid

4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid (PubChem CID 60782816) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
PubChem CID60782816
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H18N2O3/c1-11(16-9-2-3-14(17)18)12-4-6-13(7-5-12)19-10-8-15/h4-7,11,16H,2-3,9-10H2,1H3,(H,17,18)
InChIKeyPNLJVLDEFDHPHI-UHFFFAOYSA-N
XLogP2.10
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid (CID 60782816) is 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid is CC(NCCCC(=O)O)c1ccc(OCC#N)cc1.
What is the InChIKey of 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is PNLJVLDEFDHPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(16-9-2-3-14(17)18)12-4-6-13(7-5-12)19-10-8-15/h4-7,11,16H,2-3,9-10H2,1H3,(H,17,18).
What are the key properties of 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid?
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 60782816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).