2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide

C13H18BrN3O — CID 114894017

IUPAC2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
SMILESCC1CCN(c2ccc(Br)cc2C(N)=O)CC1N
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(14)6-10(12)13(16)18/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18)
InChIKeyYDCZELRIXXOBHP-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.72
Rot. Bonds2

About 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide

2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide (PubChem CID 114894017) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide.

Molecular Properties

Compound Name2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
PubChem CID114894017
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
SMILESCC1CCN(c2ccc(Br)cc2C(N)=O)CC1N
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(14)6-10(12)13(16)18/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18)
InChIKeyYDCZELRIXXOBHP-UHFFFAOYSA-N
XLogP1.72
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
CID 82809851
2-(3-amino-4-methylpiperidin-1-yl)-6-bromobenzamide
CID 114884842
2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
CID 114893915
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
4-(4-bromo-2-carbamoylphenyl)morpholine-2-carboxylic acid
CID 114890055
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
5-bromo-2-(3-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 114893891
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
CID 114061337
1-(2-amino-4-bromophenyl)-4-methylpiperidin-3-ol
CID 102955441
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide?
The IUPAC name of 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide (CID 114894017) is 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide.
What is the SMILES notation for 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide?
The canonical SMILES for 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide is CC1CCN(c2ccc(Br)cc2C(N)=O)CC1N.
What is the InChIKey of 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide?
The InChIKey is YDCZELRIXXOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(14)6-10(12)13(16)18/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18).
What are the key properties of 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide?
2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide has a molecular weight of 312.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide is sourced from PubChem (CID 114894017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).