5-amino-2-(7-methyloctylamino)benzoic acid

C16H26N2O2 — CID 107817773

IUPAC5-amino-2-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H26N2O2/c1-12(2)7-5-3-4-6-10-18-15-9-8-13(17)11-14(15)16(19)20/h8-9,11-12,18H,3-7,10,17H2,1-2H3,(H,19,20)
InChIKeyFYWCOVNSLQPRPI-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.99
Rot. Bonds9

About 5-amino-2-(7-methyloctylamino)benzoic acid

5-amino-2-(7-methyloctylamino)benzoic acid (PubChem CID 107817773) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 5-amino-2-(7-methyloctylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(7-methyloctylamino)benzoic acid
PubChem CID107817773
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name5-amino-2-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H26N2O2/c1-12(2)7-5-3-4-6-10-18-15-9-8-13(17)11-14(15)16(19)20/h8-9,11-12,18H,3-7,10,17H2,1-2H3,(H,19,20)
InChIKeyFYWCOVNSLQPRPI-UHFFFAOYSA-N
XLogP3.99
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
5-amino-2-(3-methylbutylamino)benzamide
CID 61306874
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
5-amino-2-(7-methyloctylamino)benzenesulfonamide
CID 107814721
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
2-(difluoromethyl)-1-N-(5-methylhexyl)benzene-1,4-diamine
CID 115324658

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(7-methyloctylamino)benzoic acid?
The IUPAC name of 5-amino-2-(7-methyloctylamino)benzoic acid (CID 107817773) is 5-amino-2-(7-methyloctylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(7-methyloctylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(7-methyloctylamino)benzoic acid is CC(C)CCCCCCNc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(7-methyloctylamino)benzoic acid?
The InChIKey is FYWCOVNSLQPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)7-5-3-4-6-10-18-15-9-8-13(17)11-14(15)16(19)20/h8-9,11-12,18H,3-7,10,17H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-2-(7-methyloctylamino)benzoic acid?
5-amino-2-(7-methyloctylamino)benzoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(7-methyloctylamino)benzoic acid is sourced from PubChem (CID 107817773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).