2-methyl-4-(octan-4-ylamino)benzoic acid

C16H25NO2 — CID 106019638

IUPAC2-methyl-4-(octan-4-ylamino)benzoic acid
SMILESCCCCC(CCC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-8-13(7-5-2)17-14-9-10-15(16(18)19)12(3)11-14/h9-11,13,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyIPJKQQJGWWEQGG-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.46
Rot. Bonds8

About 2-methyl-4-(octan-4-ylamino)benzoic acid

2-methyl-4-(octan-4-ylamino)benzoic acid (PubChem CID 106019638) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-methyl-4-(octan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(octan-4-ylamino)benzoic acid
PubChem CID106019638
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-methyl-4-(octan-4-ylamino)benzoic acid
SMILESCCCCC(CCC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-8-13(7-5-2)17-14-9-10-15(16(18)19)12(3)11-14/h9-11,13,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyIPJKQQJGWWEQGG-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
CID 81273545
4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
CID 106115605
4-methyl-N-octan-4-ylaniline
CID 12779858
butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide
CID 23325535
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
N-octan-4-ylaniline
CID 12779854
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(octan-4-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(octan-4-ylamino)benzoic acid (CID 106019638) is 2-methyl-4-(octan-4-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(octan-4-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(octan-4-ylamino)benzoic acid is CCCCC(CCC)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-(octan-4-ylamino)benzoic acid?
The InChIKey is IPJKQQJGWWEQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-8-13(7-5-2)17-14-9-10-15(16(18)19)12(3)11-14/h9-11,13,17H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-4-(octan-4-ylamino)benzoic acid?
2-methyl-4-(octan-4-ylamino)benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(octan-4-ylamino)benzoic acid is sourced from PubChem (CID 106019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).