3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide

C12H16BrN3O — CID 82809979

IUPAC3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
SMILESCNC1CCN(c2ccc(C(N)=O)cc2Br)C1
InChIInChI=1S/C12H16BrN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyRHGGWXPGNQFBRZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.35
Rot. Bonds3

About 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide

3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide (PubChem CID 82809979) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
PubChem CID82809979
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
SMILESCNC1CCN(c2ccc(C(N)=O)cc2Br)C1
InChIInChI=1S/C12H16BrN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyRHGGWXPGNQFBRZ-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 115300934
4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
CID 82809851
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
CID 82785371
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
3-bromo-4-(4-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 82788357
2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249
3-bromo-4-(2-methylpiperidin-1-yl)benzamide
CID 169336360
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The IUPAC name of 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide (CID 82809979) is 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The canonical SMILES for 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide is CNC1CCN(c2ccc(C(N)=O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
The InChIKey is RHGGWXPGNQFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-9-4-5-16(7-9)11-3-2-8(12(14)17)6-10(11)13/h2-3,6,9,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide?
3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide has a molecular weight of 298.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 82809979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).