4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid

C17H18INO2 — CID 65478869

IUPAC4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H18INO2/c18-15-10-8-14(9-11-15)13-19(12-4-7-17(20)21)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,21)
InChIKeyFSQVTUWSBOLEKX-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.16
Rot. Bonds7

About 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid

4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid (PubChem CID 65478869) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
PubChem CID65478869
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Name4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H18INO2/c18-15-10-8-14(9-11-15)13-19(12-4-7-17(20)21)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,21)
InChIKeyFSQVTUWSBOLEKX-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[N-(furan-3-ylmethyl)anilino]butanoic acid
CID 65057027
4-(N-ethylanilino)butanoic acid
CID 11390560
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
CID 112641371
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[N-(2-pyridin-4-ylethyl)anilino]butanoic acid
CID 60892078
4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid
CID 60838258
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
3-(N-benzylanilino)propyl acetate
CID 54183872

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid?
The IUPAC name of 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid (CID 65478869) is 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid.
What is the SMILES notation for 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid?
The canonical SMILES for 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid is O=C(O)CCCN(Cc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid?
The InChIKey is FSQVTUWSBOLEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c18-15-10-8-14(9-11-15)13-19(12-4-7-17(20)21)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,21).
What are the key properties of 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid?
4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid has a molecular weight of 395.24 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid is sourced from PubChem (CID 65478869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).