1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane

C17H25N — CID 70471011

IUPAC1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccc(CN2C3CCCC2(C)CCC3)cc1
InChIInChI=1S/C17H25N/c1-14-7-9-15(10-8-14)13-18-16-5-3-11-17(18,2)12-4-6-16/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyIBHAKMCSWVPEGE-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.29
Rot. Bonds2

About 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane

1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane (PubChem CID 70471011) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane
PubChem CID70471011
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccc(CN2C3CCCC2(C)CCC3)cc1
InChIInChI=1S/C17H25N/c1-14-7-9-15(10-8-14)13-18-16-5-3-11-17(18,2)12-4-6-16/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyIBHAKMCSWVPEGE-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane (CID 70471011) is 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane is Cc1ccc(CN2C3CCCC2(C)CCC3)cc1.
What is the InChIKey of 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is IBHAKMCSWVPEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-14-7-9-15(10-8-14)13-18-16-5-3-11-17(18,2)12-4-6-16/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane?
1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 243.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 70471011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).