8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

C18H27NO — CID 81375692

IUPAC8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccccc1[C@H](C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H27NO/c1-12-8-5-6-9-14(12)13(2)19-16-15-10-7-11-20-17(15)18(16,3)4/h5-6,8-9,13,15-17,19H,7,10-11H2,1-4H3/t13-,15?,16?,17?/m0/s1
InChIKeyDMYDSXOZKSLVSU-AXTFLNQGSA-N
MW273.42 g/mol
LogP3.85
Rot. Bonds3

About 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 81375692) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID81375692
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccccc1[C@H](C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H27NO/c1-12-8-5-6-9-14(12)13(2)19-16-15-10-7-11-20-17(15)18(16,3)4/h5-6,8-9,13,15-17,19H,7,10-11H2,1-4H3/t13-,15?,16?,17?/m0/s1
InChIKeyDMYDSXOZKSLVSU-AXTFLNQGSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

8,8-dimethyl-N-[1-(2-methylphenyl)propan-2-yl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863052
N-[(1R)-1-(furan-2-yl)ethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 81402535
7,7-dimethyl-N-[(1S)-1-phenylethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 81350612
8,8-dimethyl-N-[(1R)-1-pyridin-3-ylethyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 81406737
8,8-dimethyl-N-(1-thiophen-3-ylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864799
N-[cyclopropyl(phenyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864978
N-[1-(2-chlorophenyl)propan-2-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865167
8,8-dimethyl-N-(2-phenylpropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863032
N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864680
(2R)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propan-1-ol
CID 114987247
N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 81390910
N-(1-cyclopropylpropan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862875

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 81375692) is 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is Cc1ccccc1[C@H](C)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is DMYDSXOZKSLVSU-AXTFLNQGSA-N. The full InChI is InChI=1S/C18H27NO/c1-12-8-5-6-9-14(12)13(2)19-16-15-10-7-11-20-17(15)18(16,3)4/h5-6,8-9,13,15-17,19H,7,10-11H2,1-4H3/t13-,15?,16?,17?/m0/s1.
What are the key properties of 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 273.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 81375692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).