5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid

C12H17ClN2O3 — CID 107196039

IUPAC5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
SMILESCCC(COC)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-3-8(6-18-2)15-11-9(12(16)17)4-7(14)5-10(11)13/h4-5,8,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyLBRWQMGJXBUELZ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.46
Rot. Bonds6

About 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid

5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid (PubChem CID 107196039) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
PubChem CID107196039
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
SMILESCCC(COC)Nc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-3-8(6-18-2)15-11-9(12(16)17)4-7(14)5-10(11)13/h4-5,8,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyLBRWQMGJXBUELZ-UHFFFAOYSA-N
XLogP2.46
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)benzoic acid
CID 107194827
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-chloro-2-(1-methoxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 114919705
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
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-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid (CID 107196039) is 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid is CCC(COC)Nc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid?
The InChIKey is LBRWQMGJXBUELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-8(6-18-2)15-11-9(12(16)17)4-7(14)5-10(11)13/h4-5,8,15H,3,6,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid?
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid is sourced from PubChem (CID 107196039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).