5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid

C13H19ClN2O2 — CID 107194827

IUPAC5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H19ClN2O2/c1-4-7(2)8(3)16-12-10(13(17)18)5-9(15)6-11(12)14/h5-8,16H,4,15H2,1-3H3,(H,17,18)
InChIKeyCXDOQHDHAGHLSO-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.47
Rot. Bonds5

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

5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid (PubChem CID 107194827) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
PubChem CID107194827
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H19ClN2O2/c1-4-7(2)8(3)16-12-10(13(17)18)5-9(15)6-11(12)14/h5-8,16H,4,15H2,1-3H3,(H,17,18)
InChIKeyCXDOQHDHAGHLSO-UHFFFAOYSA-N
XLogP3.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.47
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

5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
CID 107195327
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid (CID 107194827) is 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid is CCC(C)C(C)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid?
The InChIKey is CXDOQHDHAGHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-7(2)8(3)16-12-10(13(17)18)5-9(15)6-11(12)14/h5-8,16H,4,15H2,1-3H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid?
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.47, 5 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-(3-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 107194827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).