2-[2-(2-methylidenebutylamino)ethyl]benzoic acid

C14H19NO2 — CID 104546820

IUPAC2-[2-(2-methylidenebutylamino)ethyl]benzoic acid
SMILESC=C(CC)CNCCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-11(2)10-15-9-8-12-6-4-5-7-13(12)14(16)17/h4-7,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyRXRFFEZTXJNCSI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.48
Rot. Bonds7

About 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid

2-[2-(2-methylidenebutylamino)ethyl]benzoic acid (PubChem CID 104546820) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylidenebutylamino)ethyl]benzoic acid
PubChem CID104546820
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[2-(2-methylidenebutylamino)ethyl]benzoic acid
SMILESC=C(CC)CNCCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-11(2)10-15-9-8-12-6-4-5-7-13(12)14(16)17/h4-7,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyRXRFFEZTXJNCSI-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-methylidenebutan-1-amine
CID 66047104
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2-methylidenebutylamino)methyl]phenol
CID 114331940
azane;2-butylbenzoic acid
CID 174819524
2-[2-(ethylamino)ethyl]benzamide
CID 70462261
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-(2-oxobutyl)benzoic acid
CID 12758327
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid (CID 104546820) is 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid is C=C(CC)CNCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid?
The InChIKey is RXRFFEZTXJNCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-11(2)10-15-9-8-12-6-4-5-7-13(12)14(16)17/h4-7,15H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid?
2-[2-(2-methylidenebutylamino)ethyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylidenebutylamino)ethyl]benzoic acid is sourced from PubChem (CID 104546820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).