N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C14H21NO — CID 175693134

IUPACN,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)CCC1Oc2ccc(N(C)C)cc21
InChIInChI=1S/C14H21NO/c1-10(2)5-7-13-12-9-11(15(3)4)6-8-14(12)16-13/h6,8-10,13H,5,7H2,1-4H3
InChIKeyMZXYNMDTXVHMHK-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.62
Rot. Bonds4

About N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 175693134) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID175693134
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)CCC1Oc2ccc(N(C)C)cc21
InChIInChI=1S/C14H21NO/c1-10(2)5-7-13-12-9-11(15(3)4)6-8-14(12)16-13/h6,8-10,13H,5,7H2,1-4H3
InChIKeyMZXYNMDTXVHMHK-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 175693134) is N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is CC(C)CCC1Oc2ccc(N(C)C)cc21.
What is the InChIKey of N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is MZXYNMDTXVHMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10(2)5-7-13-12-9-11(15(3)4)6-8-14(12)16-13/h6,8-10,13H,5,7H2,1-4H3.
What are the key properties of N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 219.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-(3-methylbutyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 175693134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).