N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C15H27NO2 — CID 103922070

IUPACN-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC=CCCOCCNC1C2CCCOC2C1(C)C
InChIInChI=1S/C15H27NO2/c1-4-5-9-17-11-8-16-13-12-7-6-10-18-14(12)15(13,2)3/h4,12-14,16H,1,5-11H2,2-3H3
InChIKeyRRDSFBFRWPSFLG-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.37
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 103922070) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID103922070
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC NameN-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC=CCCOCCNC1C2CCCOC2C1(C)C
InChIInChI=1S/C15H27NO2/c1-4-5-9-17-11-8-16-13-12-7-6-10-18-14(12)15(13,2)3/h4,12-14,16H,1,5-11H2,2-3H3
InChIKeyRRDSFBFRWPSFLG-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-N-(oxolan-2-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862830
8,8-dimethyl-N-[1-(oxolan-2-yl)ethyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862835
N-(2-butoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862858
8,8-dimethyl-N-(oxan-2-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862861
N-(1-methoxybutan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862877
N-(1-methoxypentan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862878
N-(1-methoxypropan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863405
N-(1-ethoxypropan-2-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864016
8,8-dimethyl-N-prop-2-enyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864172
N-(2-ethoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864188
N-[2-(2-methoxyethoxy)ethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864210
N-(2-methoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864757

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 103922070) is N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is C=CCCOCCNC1C2CCCOC2C1(C)C.
What is the InChIKey of N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is RRDSFBFRWPSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-5-9-17-11-8-16-13-12-7-6-10-18-14(12)15(13,2)3/h4,12-14,16H,1,5-11H2,2-3H3.
What are the key properties of N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 253.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 103922070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).