5-amino-2-(octan-2-ylamino)benzoic acid

C15H24N2O2 — CID 61478878

IUPAC5-amino-2-(octan-2-ylamino)benzoic acid
SMILESCCCCCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19/h8-11,17H,3-7,16H2,1-2H3,(H,18,19)
InChIKeyLAVDRADBYKOUNX-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.74
Rot. Bonds8

About 5-amino-2-(octan-2-ylamino)benzoic acid

5-amino-2-(octan-2-ylamino)benzoic acid (PubChem CID 61478878) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-amino-2-(octan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(octan-2-ylamino)benzoic acid
PubChem CID61478878
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name5-amino-2-(octan-2-ylamino)benzoic acid
SMILESCCCCCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19/h8-11,17H,3-7,16H2,1-2H3,(H,18,19)
InChIKeyLAVDRADBYKOUNX-UHFFFAOYSA-N
XLogP3.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.74
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-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
CID 114278291
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
5-amino-2-(butan-2-ylamino)benzamide
CID 61311336

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(octan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(octan-2-ylamino)benzoic acid (CID 61478878) is 5-amino-2-(octan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(octan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(octan-2-ylamino)benzoic acid is CCCCCCC(C)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(octan-2-ylamino)benzoic acid?
The InChIKey is LAVDRADBYKOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19/h8-11,17H,3-7,16H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-(octan-2-ylamino)benzoic acid?
5-amino-2-(octan-2-ylamino)benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(octan-2-ylamino)benzoic acid is sourced from PubChem (CID 61478878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).