3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid

C17H20N2O2 — CID 82165856

IUPAC3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H20N2O2/c1-2-19(11-13-6-4-3-5-7-13)12-15-9-8-14(17(20)21)10-16(15)18/h3-10H,2,11-12,18H2,1H3,(H,20,21)
InChIKeyZDUJKZOAEBMOTI-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.99
Rot. Bonds6

About 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid

3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid (PubChem CID 82165856) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
PubChem CID82165856
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H20N2O2/c1-2-19(11-13-6-4-3-5-7-13)12-15-9-8-14(17(20)21)10-16(15)18/h3-10H,2,11-12,18H2,1H3,(H,20,21)
InChIKeyZDUJKZOAEBMOTI-UHFFFAOYSA-N
XLogP2.99
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
3-amino-4-[[ethyl(2-ethylbutyl)amino]methyl]benzamide
CID 43587416
2-[benzyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 60649875
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
2-[benzyl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 60649817

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid (CID 82165856) is 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid is CCN(Cc1ccccc1)Cc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid?
The InChIKey is ZDUJKZOAEBMOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-19(11-13-6-4-3-5-7-13)12-15-9-8-14(17(20)21)10-16(15)18/h3-10H,2,11-12,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid?
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82165856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).