N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine

C13H27N3 — CID 115562322

IUPACN-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCN1CC2CCCC2C1
InChIInChI=1S/C13H27N3/c1-15(2)8-6-14-7-9-16-10-12-4-3-5-13(12)11-16/h12-14H,3-11H2,1-2H3
InChIKeyBDUNKZAVHUFUNE-UHFFFAOYSA-N
MW225.38 g/mol
LogP0.87
Rot. Bonds6

About N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 115562322) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID115562322
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC NameN-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCN1CC2CCCC2C1
InChIInChI=1S/C13H27N3/c1-15(2)8-6-14-7-9-16-10-12-4-3-5-13(12)11-16/h12-14H,3-11H2,1-2H3
InChIKeyBDUNKZAVHUFUNE-UHFFFAOYSA-N
XLogP0.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 62574239
N',N'-dimethyl-N-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]ethane-1,2-diamine
CID 63168286
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]pentan-3-amine
CID 115562338
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-3-methylbutan-2-amine
CID 115562332
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 65322248
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]cycloheptanamine
CID 113336240
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2-methylbutan-2-amine
CID 115562348
N-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 81469273
N'-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]-N-methylethane-1,2-diamine
CID 130246433
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
CID 63502695
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 115562253
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 115562322) is N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCN1CC2CCCC2C1.
What is the InChIKey of N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BDUNKZAVHUFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-15(2)8-6-14-7-9-16-10-12-4-3-5-13(12)11-16/h12-14H,3-11H2,1-2H3.
What are the key properties of N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 225.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 115562322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).