2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid

C16H26N2O2 — CID 104824377

IUPAC2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)CN(CC)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H26N2O2/c1-4-12(5-2)10-18(6-3)11-13-8-7-9-14(17)15(13)16(19)20/h7-9,12H,4-6,10-11,17H2,1-3H3,(H,19,20)
InChIKeyAGTBKLOHUNBOAF-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.23
Rot. Bonds8

About 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid

2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid (PubChem CID 104824377) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
PubChem CID104824377
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)CN(CC)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H26N2O2/c1-4-12(5-2)10-18(6-3)11-13-8-7-9-14(17)15(13)16(19)20/h7-9,12H,4-6,10-11,17H2,1-3H3,(H,19,20)
InChIKeyAGTBKLOHUNBOAF-UHFFFAOYSA-N
XLogP3.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.23
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

2-amino-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 104824356
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
CID 104824645
3-amino-4-[[ethyl(2-ethylbutyl)amino]methyl]benzamide
CID 43587416
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
2-[[ethyl(2-ethylbutyl)amino]methyl]-6-methoxyphenol
CID 82978769
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
N-(2-amino-6-methylphenyl)-2-[ethyl(2-ethylbutyl)amino]acetamide
CID 43587408
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid (CID 104824377) is 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid is CCC(CC)CN(CC)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid?
The InChIKey is AGTBKLOHUNBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12(5-2)10-18(6-3)11-13-8-7-9-14(17)15(13)16(19)20/h7-9,12H,4-6,10-11,17H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid?
2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104824377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).