3,5-dichloro-2-(3-methylbutylamino)benzoic acid

C12H15Cl2NO2 — CID 18803925

IUPAC3,5-dichloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)3-4-15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyFUTQLRVAVNBLSF-UHFFFAOYSA-N
MW276.16 g/mol
LogP4.15
Rot. Bonds5

About 3,5-dichloro-2-(3-methylbutylamino)benzoic acid

3,5-dichloro-2-(3-methylbutylamino)benzoic acid (PubChem CID 18803925) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3,5-dichloro-2-(3-methylbutylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(3-methylbutylamino)benzoic acid
PubChem CID18803925
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3,5-dichloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)3-4-15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyFUTQLRVAVNBLSF-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
3,5-dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
2-[(2-amino-4-methylpentanoyl)amino]-3,5-dichlorobenzoic acid
CID 61161551
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
3,5-dichloro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79202526
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
CID 18803973
methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
CID 18803992
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3-methylbutylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(3-methylbutylamino)benzoic acid (CID 18803925) is 3,5-dichloro-2-(3-methylbutylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(3-methylbutylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(3-methylbutylamino)benzoic acid is CC(C)CCNc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(3-methylbutylamino)benzoic acid?
The InChIKey is FUTQLRVAVNBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(2)3-4-15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dichloro-2-(3-methylbutylamino)benzoic acid?
3,5-dichloro-2-(3-methylbutylamino)benzoic acid has a molecular weight of 276.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(3-methylbutylamino)benzoic acid is sourced from PubChem (CID 18803925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).