7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C17H25NO — CID 79762694

IUPAC7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccccc1CCNC1C2CCOC2C1(C)C
InChIInChI=1S/C17H25NO/c1-12-6-4-5-7-13(12)8-10-18-15-14-9-11-19-16(14)17(15,2)3/h4-7,14-16,18H,8-11H2,1-3H3
InChIKeyCHWHDRVEUFEXCG-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.94
Rot. Bonds4

About 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 79762694) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID79762694
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccccc1CCNC1C2CCOC2C1(C)C
InChIInChI=1S/C17H25NO/c1-12-6-4-5-7-13(12)8-10-18-15-14-9-11-19-16(14)17(15,2)3/h4-7,14-16,18H,8-11H2,1-3H3
InChIKeyCHWHDRVEUFEXCG-UHFFFAOYSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
N-[2-(3-fluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865243
7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
8,8-dimethyl-N-[1-(2-methylphenyl)propan-2-yl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863052
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 75372997
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 129328478
N-[1-(2-chlorophenyl)propan-2-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864659
N-[2-(2-methylphenyl)ethyl]-2-propyloxan-4-amine
CID 79762409

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 79762694) is 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is Cc1ccccc1CCNC1C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is CHWHDRVEUFEXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12-6-4-5-7-13(12)8-10-18-15-14-9-11-19-16(14)17(15,2)3/h4-7,14-16,18H,8-11H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 259.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 79762694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).