N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C18H28N2O — CID 64863105

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(C)Cc1ccccc1CNC1C2CCOC2C1(C)C
InChIInChI=1S/C18H28N2O/c1-18(2)16(15-9-10-21-17(15)18)19-11-13-7-5-6-8-14(13)12-20(3)4/h5-8,15-17,19H,9-12H2,1-4H3
InChIKeyORKYVMNVCVKZPK-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.65
Rot. Bonds5

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863105) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863105
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCN(C)Cc1ccccc1CNC1C2CCOC2C1(C)C
InChIInChI=1S/C18H28N2O/c1-18(2)16(15-9-10-21-17(15)18)19-11-13-7-5-6-8-14(13)12-20(3)4/h5-8,15-17,19H,9-12H2,1-4H3
InChIKeyORKYVMNVCVKZPK-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863105) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CN(C)Cc1ccccc1CNC1C2CCOC2C1(C)C.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ORKYVMNVCVKZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2)16(15-9-10-21-17(15)18)19-11-13-7-5-6-8-14(13)12-20(3)4/h5-8,15-17,19H,9-12H2,1-4H3.
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 288.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).