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

C16H31NO — CID 64870264

IUPACN-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCCCC(CC)CNC1C2CCOC2C1(C)C
InChIInChI=1S/C16H31NO/c1-5-7-8-12(6-2)11-17-14-13-9-10-18-15(13)16(14,3)4/h12-15,17H,5-11H2,1-4H3
InChIKeyAJQPGKKFQYHDRX-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.61
Rot. Bonds7

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

N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64870264) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64870264
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCCCC(CC)CNC1C2CCOC2C1(C)C
InChIInChI=1S/C16H31NO/c1-5-7-8-12(6-2)11-17-14-13-9-10-18-15(13)16(14,3)4/h12-15,17H,5-11H2,1-4H3
InChIKeyAJQPGKKFQYHDRX-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64870264) is N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCCCC(CC)CNC1C2CCOC2C1(C)C.
What is the InChIKey of N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AJQPGKKFQYHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-7-8-12(6-2)11-17-14-13-9-10-18-15(13)16(14,3)4/h12-15,17H,5-11H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 253.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64870264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).