2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid

C19H21NO2 — CID 123673583

IUPAC2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
SMILESC/C(=N\Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C19H21NO2/c1-13(2)14(3)20-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)19(21)22/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-14+
InChIKeyOODTWJLCPGBJLK-XSFVSMFZSA-N
MW295.38 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid

2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid (PubChem CID 123673583) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
PubChem CID123673583
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
SMILESC/C(=N\Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C19H21NO2/c1-13(2)14(3)20-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)19(21)22/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-14+
InChIKeyOODTWJLCPGBJLK-XSFVSMFZSA-N
XLogP4.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-[2-(2-phenylphenyl)phenyl]benzoic acid
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2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753
2-(2-carboxyphenyl)benzoic acid;cobalt
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid (CID 123673583) is 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid is C/C(=N\Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C.
What is the InChIKey of 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid?
The InChIKey is OODTWJLCPGBJLK-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13(2)14(3)20-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)19(21)22/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-14+.
What are the key properties of 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid?
2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 123673583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).