N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine

C12H24FN3 — CID 139315574

IUPACN'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine
SMILESCNCNC1CC2CN(C(C)C)CC2(F)C1
InChIInChI=1S/C12H24FN3/c1-9(2)16-6-10-4-11(15-8-14-3)5-12(10,13)7-16/h9-11,14-15H,4-8H2,1-3H3
InChIKeyREHPPKIERIEJMI-UHFFFAOYSA-N
MW229.34 g/mol
LogP0.96
Rot. Bonds4

About N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine

N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine (PubChem CID 139315574) has the molecular formula C12H24FN3 and a molecular weight of 229.34 g/mol. Its IUPAC name is N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine.

Molecular Properties

Compound NameN'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine
PubChem CID139315574
Molecular FormulaC12H24FN3
Molecular Weight229.34 g/mol
Exact Mass229.20
IUPAC NameN'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine
SMILESCNCNC1CC2CN(C(C)C)CC2(F)C1
InChIInChI=1S/C12H24FN3/c1-9(2)16-6-10-4-11(15-8-14-3)5-12(10,13)7-16/h9-11,14-15H,4-8H2,1-3H3
InChIKeyREHPPKIERIEJMI-UHFFFAOYSA-N
XLogP0.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine?
The IUPAC name of N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine (CID 139315574) is N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine.
What is the SMILES notation for N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine?
The canonical SMILES for N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine is CNCNC1CC2CN(C(C)C)CC2(F)C1.
What is the InChIKey of N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine?
The InChIKey is REHPPKIERIEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN3/c1-9(2)16-6-10-4-11(15-8-14-3)5-12(10,13)7-16/h9-11,14-15H,4-8H2,1-3H3.
What are the key properties of N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine?
N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine has a molecular weight of 229.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3a-fluoro-2-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-N-methylmethanediamine is sourced from PubChem (CID 139315574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).