N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine

C12H23NO — CID 143060377

IUPACN-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CC2OC2CC1C
InChIInChI=1S/C12H23NO/c1-3-4-5-13-8-10-7-12-11(14-12)6-9(10)2/h9-13H,3-8H2,1-2H3
InChIKeyVJZTWPJDJPWJRA-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.19
Rot. Bonds5

About N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine

N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine (PubChem CID 143060377) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine
PubChem CID143060377
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CC2OC2CC1C
InChIInChI=1S/C12H23NO/c1-3-4-5-13-8-10-7-12-11(14-12)6-9(10)2/h9-13H,3-8H2,1-2H3
InChIKeyVJZTWPJDJPWJRA-UHFFFAOYSA-N
XLogP2.19
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine (CID 143060377) is N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine is CCCCNCC1CC2OC2CC1C.
What is the InChIKey of N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine?
The InChIKey is VJZTWPJDJPWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-4-5-13-8-10-7-12-11(14-12)6-9(10)2/h9-13H,3-8H2,1-2H3.
What are the key properties of N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine?
N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 143060377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).