3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid

C19H21NO2 — CID 122031089

IUPAC3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(c2ccccc2)C2CCC2)c1
InChIInChI=1S/C19H21NO2/c21-19(22)17-11-4-6-14(12-17)13-20-18(16-9-5-10-16)15-7-2-1-3-8-15/h1-4,6-8,11-12,16,18,20H,5,9-10,13H2,(H,21,22)
InChIKeyKLSZQSIULRJRQV-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.02
Rot. Bonds6

About 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid

3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid (PubChem CID 122031089) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
PubChem CID122031089
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(c2ccccc2)C2CCC2)c1
InChIInChI=1S/C19H21NO2/c21-19(22)17-11-4-6-14(12-17)13-20-18(16-9-5-10-16)15-7-2-1-3-8-15/h1-4,6-8,11-12,16,18,20H,5,9-10,13H2,(H,21,22)
InChIKeyKLSZQSIULRJRQV-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[amino(cyclobutyl)methyl]benzoic acid
CID 105457514
2-[(3-carbamoylphenyl)methylamino]-2-cyclopropylacetic acid
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5-[[[cyclopropyl(phenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 63316651
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
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3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
2-[4-[[[cyclobutyl(phenyl)methyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
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N-[cyclobutyl(phenyl)methyl]ethanamine
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3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
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CID 122030981

Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid (CID 122031089) is 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(c2ccccc2)C2CCC2)c1.
What is the InChIKey of 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is KLSZQSIULRJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)17-11-4-6-14(12-17)13-20-18(16-9-5-10-16)15-7-2-1-3-8-15/h1-4,6-8,11-12,16,18,20H,5,9-10,13H2,(H,21,22).
What are the key properties of 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid?
3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).