2-[methyl(3-methylbutyl)amino]benzoic acid

C13H19NO2 — CID 61428885

IUPAC2-[methyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyRZJNNUDNQLRLMG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.87
Rot. Bonds5

About 2-[methyl(3-methylbutyl)amino]benzoic acid

2-[methyl(3-methylbutyl)amino]benzoic acid (PubChem CID 61428885) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]benzoic acid
PubChem CID61428885
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[methyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyRZJNNUDNQLRLMG-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
CID 79483064
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
1-[2-[2-hydroxypropyl(methyl)amino]phenyl]ethanone
CID 62332772
5-amino-2-[methyl(3-methylbutyl)amino]benzamide
CID 61429127
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-[carboxy(propan-2-yl)amino]benzoic acid
CID 69006407
2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
CID 125468178
2-[methyl(4-methylpentyl)amino]benzenecarboximidamide
CID 83157429

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]benzoic acid (CID 61428885) is 2-[methyl(3-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]benzoic acid is CC(C)CCN(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]benzoic acid?
The InChIKey is RZJNNUDNQLRLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl(3-methylbutyl)amino]benzoic acid?
2-[methyl(3-methylbutyl)amino]benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 61428885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).