2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane

C17H25ClN2O — CID 170569764

IUPAC2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CC2CC1CN2c1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-12(2)16-5-4-13(9-17(16)18)20-11-14-8-15(20)10-19(14)6-7-21-3/h4-5,9,12,14-15H,6-8,10-11H2,1-3H3
InChIKeySQVSFYUBDLFBPB-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.37
Rot. Bonds5

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

2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 170569764) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID170569764
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CC2CC1CN2c1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-12(2)16-5-4-13(9-17(16)18)20-11-14-8-15(20)10-19(14)6-7-21-3/h4-5,9,12,14-15H,6-8,10-11H2,1-3H3
InChIKeySQVSFYUBDLFBPB-UHFFFAOYSA-N
XLogP3.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 170569764) is 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane is COCCN1CC2CC1CN2c1ccc(C(C)C)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is SQVSFYUBDLFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-12(2)16-5-4-13(9-17(16)18)20-11-14-8-15(20)10-19(14)6-7-21-3/h4-5,9,12,14-15H,6-8,10-11H2,1-3H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane?
2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 308.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylphenyl)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 170569764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).