5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid

C15H23ClN2O2 — CID 106028465

IUPAC5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
SMILESCCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H23ClN2O2/c1-3-5-7-11(6-4-2)18-14-12(15(19)20)8-10(17)9-13(14)16/h8-9,11,18H,3-7,17H2,1-2H3,(H,19,20)
InChIKeyIUGAPSOLKBEXBM-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.39
Rot. Bonds8

About 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid

5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid (PubChem CID 106028465) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
PubChem CID106028465
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
SMILESCCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H23ClN2O2/c1-3-5-7-11(6-4-2)18-14-12(15(19)20)8-10(17)9-13(14)16/h8-9,11,18H,3-7,17H2,1-2H3,(H,19,20)
InChIKeyIUGAPSOLKBEXBM-UHFFFAOYSA-N
XLogP4.39
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid (CID 106028465) is 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid is CCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid?
The InChIKey is IUGAPSOLKBEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-5-7-11(6-4-2)18-14-12(15(19)20)8-10(17)9-13(14)16/h8-9,11,18H,3-7,17H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid?
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid has a molecular weight of 298.81 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid is sourced from PubChem (CID 106028465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).