2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid

C13H19BrN2O2 — CID 107281842

IUPAC2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-9-5-6-10(12(17)18)11(14)7-9/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyHRZCRUZDHBNJNW-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.90
Rot. Bonds5

About 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid

2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid (PubChem CID 107281842) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
PubChem CID107281842
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
SMILESCN(C)C(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-9-5-6-10(12(17)18)11(14)7-9/h5-7,15H,8H2,1-4H3,(H,17,18)
InChIKeyHRZCRUZDHBNJNW-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
CID 107282287
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The IUPAC name of 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid (CID 107281842) is 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid is CN(C)C(C)(C)CNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
The InChIKey is HRZCRUZDHBNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,16(3)4)8-15-9-5-6-10(12(17)18)11(14)7-9/h5-7,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid?
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid is sourced from PubChem (CID 107281842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).