N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C13H25NO2 — CID 64864116

IUPACN-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCC(COC)NC1C2CCOC2C1(C)C
InChIInChI=1S/C13H25NO2/c1-5-9(8-15-4)14-11-10-6-7-16-12(10)13(11,2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyIKIVJKANUJRDAK-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.81
Rot. Bonds5

About N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864116) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864116
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC NameN-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCC(COC)NC1C2CCOC2C1(C)C
InChIInChI=1S/C13H25NO2/c1-5-9(8-15-4)14-11-10-6-7-16-12(10)13(11,2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyIKIVJKANUJRDAK-UHFFFAOYSA-N
XLogP1.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864116) is N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCC(COC)NC1C2CCOC2C1(C)C.
What is the InChIKey of N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is IKIVJKANUJRDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-9(8-15-4)14-11-10-6-7-16-12(10)13(11,2)3/h9-12,14H,5-8H2,1-4H3.
What are the key properties of N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 227.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxybutan-2-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).