N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C15H31N3 — CID 65322248

IUPACN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCN1CCCC2CCCC21
InChIInChI=1S/C15H31N3/c1-17(2)11-5-9-16-10-13-18-12-4-7-14-6-3-8-15(14)18/h14-16H,3-13H2,1-2H3
InChIKeyDSIMDDXXBGTYTL-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.79
Rot. Bonds7

About N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 65322248) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID65322248
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC NameN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCN1CCCC2CCCC21
InChIInChI=1S/C15H31N3/c1-17(2)11-5-9-16-10-13-18-12-4-7-14-6-3-8-15(14)18/h14-16H,3-13H2,1-2H3
InChIKeyDSIMDDXXBGTYTL-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.79
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-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
CID 102728652
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-methylethanamine
CID 65320984
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
2-(2-cyclopentylpyrrolidin-1-yl)-N-(2-ethoxyethyl)ethanamine
CID 62553906
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
N',N'-dimethyl-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]propane-1,3-diamine
CID 79924622
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62554565
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 115562322
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2-methylcyclohexan-1-amine
CID 63503409

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 65322248) is N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCN1CCCC2CCCC21.
What is the InChIKey of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DSIMDDXXBGTYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-17(2)11-5-9-16-10-13-18-12-4-7-14-6-3-8-15(14)18/h14-16H,3-13H2,1-2H3.
What are the key properties of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 253.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 65322248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).