N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline

C16H24N2 — CID 102894459

IUPACN-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC2NCC3CCCC32)cc1
InChIInChI=1S/C16H24N2/c1-12-6-8-14(9-7-12)18(2)11-16-15-5-3-4-13(15)10-17-16/h6-9,13,15-17H,3-5,10-11H2,1-2H3
InChIKeyXCBWSHBSRVBCLI-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.82
Rot. Bonds3

About N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline

N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline (PubChem CID 102894459) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline.

Molecular Properties

Compound NameN-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline
PubChem CID102894459
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC2NCC3CCCC32)cc1
InChIInChI=1S/C16H24N2/c1-12-6-8-14(9-7-12)18(2)11-16-15-5-3-4-13(15)10-17-16/h6-9,13,15-17H,3-5,10-11H2,1-2H3
InChIKeyXCBWSHBSRVBCLI-UHFFFAOYSA-N
XLogP2.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline?
The IUPAC name of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline (CID 102894459) is N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline.
What is the SMILES notation for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline?
The canonical SMILES for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline is Cc1ccc(N(C)CC2NCC3CCCC32)cc1.
What is the InChIKey of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline?
The InChIKey is XCBWSHBSRVBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-6-8-14(9-7-12)18(2)11-16-15-5-3-4-13(15)10-17-16/h6-9,13,15-17H,3-5,10-11H2,1-2H3.
What are the key properties of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline?
N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline has a molecular weight of 244.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-ylmethyl)-N,4-dimethylaniline is sourced from PubChem (CID 102894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).