N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

C16H23NO — CID 113349759

IUPACN-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESCc1cccc(C)c1CNCC1CC2CCC1O2
InChIInChI=1S/C16H23NO/c1-11-4-3-5-12(2)15(11)10-17-9-13-8-14-6-7-16(13)18-14/h3-5,13-14,16-17H,6-10H2,1-2H3
InChIKeyOBKCHIYNKFKIDJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.96
Rot. Bonds4

About N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (PubChem CID 113349759) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
PubChem CID113349759
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESCc1cccc(C)c1CNCC1CC2CCC1O2
InChIInChI=1S/C16H23NO/c1-11-4-3-5-12(2)15(11)10-17-9-13-8-14-6-7-16(13)18-14/h3-5,13-14,16-17H,6-10H2,1-2H3
InChIKeyOBKCHIYNKFKIDJ-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The IUPAC name of N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (CID 113349759) is N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.
What is the SMILES notation for N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The canonical SMILES for N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is Cc1cccc(C)c1CNCC1CC2CCC1O2.
What is the InChIKey of N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The InChIKey is OBKCHIYNKFKIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-4-3-5-12(2)15(11)10-17-9-13-8-14-6-7-16(13)18-14/h3-5,13-14,16-17H,6-10H2,1-2H3.
What are the key properties of N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine has a molecular weight of 245.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylphenyl)methyl]-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is sourced from PubChem (CID 113349759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).