2-[methyl(octyl)amino]benzoic acid

C16H25NO2 — CID 21437831

IUPAC2-[methyl(octyl)amino]benzoic acid
SMILESCCCCCCCCN(C)c1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-3-4-5-6-7-10-13-17(2)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,18,19)
InChIKeyOALWACRVZAARMI-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.18
Rot. Bonds9

About 2-[methyl(octyl)amino]benzoic acid

2-[methyl(octyl)amino]benzoic acid (PubChem CID 21437831) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[methyl(octyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(octyl)amino]benzoic acid
PubChem CID21437831
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[methyl(octyl)amino]benzoic acid
SMILESCCCCCCCCN(C)c1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-3-4-5-6-7-10-13-17(2)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,18,19)
InChIKeyOALWACRVZAARMI-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-2-[methyl(pentyl)amino]benzohydrazide
CID 67412773
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
decane;phthalic acid
CID 158763790
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
1-carboxy-2-[nonyl(sulfinato)amino]benzene
CID 175271861
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941
2-(N-butylanilino)benzoic acid
CID 64586364
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(octyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(octyl)amino]benzoic acid (CID 21437831) is 2-[methyl(octyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(octyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(octyl)amino]benzoic acid is CCCCCCCCN(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(octyl)amino]benzoic acid?
The InChIKey is OALWACRVZAARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-4-5-6-7-10-13-17(2)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl(octyl)amino]benzoic acid?
2-[methyl(octyl)amino]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(octyl)amino]benzoic acid is sourced from PubChem (CID 21437831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).