3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid

C13H19BrN2O2 — CID 82800454

IUPAC3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
SMILESCN(C)CCCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-16(2)8-4-3-7-15-12-6-5-10(13(17)18)9-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyPPCDTDSXXUIHTB-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.90
Rot. Bonds7

About 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid

3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid (PubChem CID 82800454) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
PubChem CID82800454
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
SMILESCN(C)CCCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-16(2)8-4-3-7-15-12-6-5-10(13(17)18)9-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyPPCDTDSXXUIHTB-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid (CID 82800454) is 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid is CN(C)CCCCNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid?
The InChIKey is PPCDTDSXXUIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-16(2)8-4-3-7-15-12-6-5-10(13(17)18)9-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid?
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid is sourced from PubChem (CID 82800454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).