3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid

C14H19BrN2O2 — CID 82801301

IUPAC3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
SMILESCN1CCCC(CNc2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C14H19BrN2O2/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(14(18)19)7-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyRBUQQAVPVMWUKN-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.90
Rot. Bonds4

About 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid

3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid (PubChem CID 82801301) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
PubChem CID82801301
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
SMILESCN1CCCC(CNc2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C14H19BrN2O2/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(14(18)19)7-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyRBUQQAVPVMWUKN-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid (CID 82801301) is 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid is CN1CCCC(CNc2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
The InChIKey is RBUQQAVPVMWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(14(18)19)7-12(13)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid?
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid has a molecular weight of 327.22 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 82801301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).