4-[(2-methylidenebutylamino)methyl]benzoic acid

C13H17NO2 — CID 122035190

IUPAC4-[(2-methylidenebutylamino)methyl]benzoic acid
SMILESC=C(CC)CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-10(2)8-14-9-11-4-6-12(7-5-11)13(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyAGSOJKUWGPMIJV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.44
Rot. Bonds6

About 4-[(2-methylidenebutylamino)methyl]benzoic acid

4-[(2-methylidenebutylamino)methyl]benzoic acid (PubChem CID 122035190) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[(2-methylidenebutylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methylidenebutylamino)methyl]benzoic acid
PubChem CID122035190
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[(2-methylidenebutylamino)methyl]benzoic acid
SMILESC=C(CC)CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-10(2)8-14-9-11-4-6-12(7-5-11)13(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyAGSOJKUWGPMIJV-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylidenebutylamino)methyl]phenyl]methanol
CID 107230812
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
CID 82104497
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-but-1-en-2-ylbenzoic acid
CID 69283936
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
CID 122031703
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylidenebutylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-methylidenebutylamino)methyl]benzoic acid (CID 122035190) is 4-[(2-methylidenebutylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-methylidenebutylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-methylidenebutylamino)methyl]benzoic acid is C=C(CC)CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methylidenebutylamino)methyl]benzoic acid?
The InChIKey is AGSOJKUWGPMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10(2)8-14-9-11-4-6-12(7-5-11)13(15)16/h4-7,14H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methylidenebutylamino)methyl]benzoic acid?
4-[(2-methylidenebutylamino)methyl]benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylidenebutylamino)methyl]benzoic acid is sourced from PubChem (CID 122035190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).