4-methyl-2-(7-methyloctylamino)benzoic acid

C17H27NO2 — CID 107815537

IUPAC4-methyl-2-(7-methyloctylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCCCCC(C)C)c1
InChIInChI=1S/C17H27NO2/c1-13(2)8-6-4-5-7-11-18-16-12-14(3)9-10-15(16)17(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyHYUSECIETPMFII-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.71
Rot. Bonds9

About 4-methyl-2-(7-methyloctylamino)benzoic acid

4-methyl-2-(7-methyloctylamino)benzoic acid (PubChem CID 107815537) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-2-(7-methyloctylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(7-methyloctylamino)benzoic acid
PubChem CID107815537
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-methyl-2-(7-methyloctylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCCCCC(C)C)c1
InChIInChI=1S/C17H27NO2/c1-13(2)8-6-4-5-7-11-18-16-12-14(3)9-10-15(16)17(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyHYUSECIETPMFII-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7-methyloctylamino)benzoic acid?
The IUPAC name of 4-methyl-2-(7-methyloctylamino)benzoic acid (CID 107815537) is 4-methyl-2-(7-methyloctylamino)benzoic acid.
What is the SMILES notation for 4-methyl-2-(7-methyloctylamino)benzoic acid?
The canonical SMILES for 4-methyl-2-(7-methyloctylamino)benzoic acid is Cc1ccc(C(=O)O)c(NCCCCCCC(C)C)c1.
What is the InChIKey of 4-methyl-2-(7-methyloctylamino)benzoic acid?
The InChIKey is HYUSECIETPMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)8-6-4-5-7-11-18-16-12-14(3)9-10-15(16)17(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-(7-methyloctylamino)benzoic acid?
4-methyl-2-(7-methyloctylamino)benzoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7-methyloctylamino)benzoic acid is sourced from PubChem (CID 107815537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).