2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C17H26N2 — CID 170570139

IUPAC2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1cc(N2CC3CC2CN3C)ccc1C(C)C
InChIInChI=1S/C17H26N2/c1-5-13-8-14(6-7-17(13)12(2)3)19-11-15-9-16(19)10-18(15)4/h6-8,12,15-16H,5,9-11H2,1-4H3
InChIKeyODCSCUAMTAZTQY-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 170570139) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID170570139
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCc1cc(N2CC3CC2CN3C)ccc1C(C)C
InChIInChI=1S/C17H26N2/c1-5-13-8-14(6-7-17(13)12(2)3)19-11-15-9-16(19)10-18(15)4/h6-8,12,15-16H,5,9-11H2,1-4H3
InChIKeyODCSCUAMTAZTQY-UHFFFAOYSA-N
XLogP3.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 170570139) is 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CCc1cc(N2CC3CC2CN3C)ccc1C(C)C.
What is the InChIKey of 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ODCSCUAMTAZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-5-13-8-14(6-7-17(13)12(2)3)19-11-15-9-16(19)10-18(15)4/h6-8,12,15-16H,5,9-11H2,1-4H3.
What are the key properties of 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 258.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 170570139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).