2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

C14H22BrN3OS — CID 62063076

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CN1CCC(CN)C1
InChIInChI=1S/C14H22BrN3OS/c1-2-18(9-12-3-4-13(15)20-12)14(19)10-17-6-5-11(7-16)8-17/h3-4,11H,2,5-10,16H2,1H3
InChIKeyYODXKBPXTKQKTE-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.14
Rot. Bonds6

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (PubChem CID 62063076) has the molecular formula C14H22BrN3OS and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
PubChem CID62063076
Molecular FormulaC14H22BrN3OS
Molecular Weight360.32 g/mol
Exact Mass359.07
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CN1CCC(CN)C1
InChIInChI=1S/C14H22BrN3OS/c1-2-18(9-12-3-4-13(15)20-12)14(19)10-17-6-5-11(7-16)8-17/h3-4,11H,2,5-10,16H2,1H3
InChIKeyYODXKBPXTKQKTE-UHFFFAOYSA-N
XLogP2.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (CID 62063076) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CN1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The InChIKey is YODXKBPXTKQKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS/c1-2-18(9-12-3-4-13(15)20-12)14(19)10-17-6-5-11(7-16)8-17/h3-4,11H,2,5-10,16H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide has a molecular weight of 360.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is sourced from PubChem (CID 62063076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).