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

C18H33NO — CID 81390910

IUPACN-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC[C@H](NC1C2CCCOC2C1(C)C)C1CCCCCC1
InChIInChI=1S/C18H33NO/c1-13(14-9-6-4-5-7-10-14)19-16-15-11-8-12-20-17(15)18(16,2)3/h13-17,19H,4-12H2,1-3H3/t13-,15?,16?,17?/m0/s1
InChIKeyOMTRICVGMVGGMY-AXTFLNQGSA-N
MW279.47 g/mol
LogP4.14
Rot. Bonds3

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

N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 81390910) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID81390910
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC NameN-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC[C@H](NC1C2CCCOC2C1(C)C)C1CCCCCC1
InChIInChI=1S/C18H33NO/c1-13(14-9-6-4-5-7-10-14)19-16-15-11-8-12-20-17(15)18(16,2)3/h13-17,19H,4-12H2,1-3H3/t13-,15?,16?,17?/m0/s1
InChIKeyOMTRICVGMVGGMY-AXTFLNQGSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 81390910) is N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is C[C@H](NC1C2CCCOC2C1(C)C)C1CCCCCC1.
What is the InChIKey of N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is OMTRICVGMVGGMY-AXTFLNQGSA-N. The full InChI is InChI=1S/C18H33NO/c1-13(14-9-6-4-5-7-10-14)19-16-15-11-8-12-20-17(15)18(16,2)3/h13-17,19H,4-12H2,1-3H3/t13-,15?,16?,17?/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 279.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 81390910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).