1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine

C13H19BrN2S — CID 102894589

IUPAC1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCC2NCC3CCCC32)s1
InChIInChI=1S/C13H19BrN2S/c14-13-5-4-10(17-13)7-15-8-12-11-3-1-2-9(11)6-16-12/h4-5,9,11-12,15-16H,1-3,6-8H2
InChIKeyLIHRKVHXCHKNPH-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.99
Rot. Bonds4

About 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine

1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine (PubChem CID 102894589) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
PubChem CID102894589
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCC2NCC3CCCC32)s1
InChIInChI=1S/C13H19BrN2S/c14-13-5-4-10(17-13)7-15-8-12-11-3-1-2-9(11)6-16-12/h4-5,9,11-12,15-16H,1-3,6-8H2
InChIKeyLIHRKVHXCHKNPH-UHFFFAOYSA-N
XLogP2.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
N-[(5-bromothiophen-2-yl)methyl]-1-(2-methylpyrrolidin-3-yl)methanamine
CID 79384245
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-1-cyclohex-3-en-1-ylmethanamine
CID 60744369
2-(azetidin-3-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 116680120
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-3-ylcyclopentan-1-amine
CID 120913901
N-[(5-bromothiophen-2-yl)methyl]cyclododecanamine
CID 63452326
N-[(5-bromothiophen-2-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95159793
N-[(5-bromothiophen-2-yl)methyl]azepan-4-amine
CID 103981707
(3S)-N-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxamide
CID 81129935
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 54895688
[(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]methanamine
CID 66703870

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine (CID 102894589) is 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine is Brc1ccc(CNCC2NCC3CCCC32)s1.
What is the InChIKey of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The InChIKey is LIHRKVHXCHKNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-13-5-4-10(17-13)7-15-8-12-11-3-1-2-9(11)6-16-12/h4-5,9,11-12,15-16H,1-3,6-8H2.
What are the key properties of 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine has a molecular weight of 315.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 102894589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).