(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

C15H29NO — CID 65394473

IUPAC(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESCCCCCCCCC1(CN)CC2CCC1O2
InChIInChI=1S/C15H29NO/c1-2-3-4-5-6-7-10-15(12-16)11-13-8-9-14(15)17-13/h13-14H,2-12,16H2,1H3
InChIKeySGQDWMAIPMWROE-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.63
Rot. Bonds8

About (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine

(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (PubChem CID 65394473) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.

Molecular Properties

Compound Name(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
PubChem CID65394473
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
SMILESCCCCCCCCC1(CN)CC2CCC1O2
InChIInChI=1S/C15H29NO/c1-2-3-4-5-6-7-10-15(12-16)11-13-8-9-14(15)17-13/h13-14H,2-12,16H2,1H3
InChIKeySGQDWMAIPMWROE-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
3-heptyl-8-oxabicyclo[3.2.1]octan-3-ol
CID 171964257
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptan-2-ol
CID 80560354
2-bromo-1,1-dihexylcyclopropane
CID 71500159
8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine
CID 154946343
3-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-ol
CID 79126659
[2-[(3,4-dichlorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 65394896
2-(3-ethylsulfonylpropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65420745
(1-hexyl-3-methylcyclohexyl)methanamine
CID 65394877
4-[(4-aminocyclohexyl)methyl]-2,2-dipentylcyclohexan-1-amine
CID 66973526
2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65419438

Frequently Asked Questions

What is the IUPAC name of (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The IUPAC name of (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine (CID 65394473) is (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine.
What is the SMILES notation for (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The canonical SMILES for (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is CCCCCCCCC1(CN)CC2CCC1O2.
What is the InChIKey of (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
The InChIKey is SGQDWMAIPMWROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-2-3-4-5-6-7-10-15(12-16)11-13-8-9-14(15)17-13/h13-14H,2-12,16H2,1H3.
What are the key properties of (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine?
(2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine has a molecular weight of 239.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanamine is sourced from PubChem (CID 65394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).