N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine

C14H23NO — CID 90097566

IUPACN-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC12C=CC=C(C)C1O2
InChIInChI=1S/C14H23NO/c1-4-9-15(10-5-2)11-14-8-6-7-12(3)13(14)16-14/h6-8,13H,4-5,9-11H2,1-3H3
InChIKeyPAUOYGNKVKHGTP-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.76
Rot. Bonds6

About N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine

N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine (PubChem CID 90097566) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine
PubChem CID90097566
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC12C=CC=C(C)C1O2
InChIInChI=1S/C14H23NO/c1-4-9-15(10-5-2)11-14-8-6-7-12(3)13(14)16-14/h6-8,13H,4-5,9-11H2,1-3H3
InChIKeyPAUOYGNKVKHGTP-UHFFFAOYSA-N
XLogP2.76
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine (CID 90097566) is N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine is CCCN(CCC)CC12C=CC=C(C)C1O2.
What is the InChIKey of N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine?
The InChIKey is PAUOYGNKVKHGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-9-15(10-5-2)11-14-8-6-7-12(3)13(14)16-14/h6-8,13H,4-5,9-11H2,1-3H3.
What are the key properties of N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine?
N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 90097566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).