4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide

C14H20BrN3O — CID 107280735

IUPAC4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
SMILESCC(N)C1CCCN(c2ccc(C(N)=O)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-9(16)10-3-2-6-18(8-10)11-4-5-12(14(17)19)13(15)7-11/h4-5,7,9-10H,2-3,6,8,16H2,1H3,(H2,17,19)
InChIKeyMRQLVGALGLGEJL-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.11
Rot. Bonds3

About 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide

4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide (PubChem CID 107280735) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
PubChem CID107280735
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
SMILESCC(N)C1CCCN(c2ccc(C(N)=O)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-9(16)10-3-2-6-18(8-10)11-4-5-12(14(17)19)13(15)7-11/h4-5,7,9-10H,2-3,6,8,16H2,1H3,(H2,17,19)
InChIKeyMRQLVGALGLGEJL-UHFFFAOYSA-N
XLogP2.11
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide?
The IUPAC name of 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide (CID 107280735) is 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide.
What is the SMILES notation for 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide?
The canonical SMILES for 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide is CC(N)C1CCCN(c2ccc(C(N)=O)c(Br)c2)C1.
What is the InChIKey of 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide?
The InChIKey is MRQLVGALGLGEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9(16)10-3-2-6-18(8-10)11-4-5-12(14(17)19)13(15)7-11/h4-5,7,9-10H,2-3,6,8,16H2,1H3,(H2,17,19).
What are the key properties of 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide?
4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide has a molecular weight of 326.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide is sourced from PubChem (CID 107280735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).