2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide

C14H18BrN3 — CID 114904670

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CC2CCCC2C1
InChIInChI=1S/C14H18BrN3/c15-11-4-5-12(14(16)17)13(6-11)18-7-9-2-1-3-10(9)8-18/h4-6,9-10H,1-3,7-8H2,(H3,16,17)
InChIKeyUTDXLETXUMXRNC-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.97
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide (PubChem CID 114904670) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
PubChem CID114904670
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CC2CCCC2C1
InChIInChI=1S/C14H18BrN3/c15-11-4-5-12(14(16)17)13(6-11)18-7-9-2-1-3-10(9)8-18/h4-6,9-10H,1-3,7-8H2,(H3,16,17)
InChIKeyUTDXLETXUMXRNC-UHFFFAOYSA-N
XLogP2.97
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylbenzenecarboximidamide
CID 113335752
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzenecarboximidamide
CID 114904588
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 114904446
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903916
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide
CID 114904625
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide (CID 114904670) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide?
The InChIKey is UTDXLETXUMXRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c15-11-4-5-12(14(16)17)13(6-11)18-7-9-2-1-3-10(9)8-18/h4-6,9-10H,1-3,7-8H2,(H3,16,17).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide has a molecular weight of 308.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide is sourced from PubChem (CID 114904670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).