2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine

C11H17NO2 — CID 176945281

IUPAC2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine
SMILESC=CCCOC1=C(N)CCC(OC)=C1
InChIInChI=1S/C11H17NO2/c1-3-4-7-14-11-8-9(13-2)5-6-10(11)12/h3,8H,1,4-7,12H2,2H3
InChIKeyWFGSNCRZCNLCJV-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.07
Rot. Bonds5

About 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine

2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine (PubChem CID 176945281) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine
PubChem CID176945281
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine
SMILESC=CCCOC1=C(N)CCC(OC)=C1
InChIInChI=1S/C11H17NO2/c1-3-4-7-14-11-8-9(13-2)5-6-10(11)12/h3,8H,1,4-7,12H2,2H3
InChIKeyWFGSNCRZCNLCJV-UHFFFAOYSA-N
XLogP2.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine (CID 176945281) is 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine is C=CCCOC1=C(N)CCC(OC)=C1.
What is the InChIKey of 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine?
The InChIKey is WFGSNCRZCNLCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-7-14-11-8-9(13-2)5-6-10(11)12/h3,8H,1,4-7,12H2,2H3.
What are the key properties of 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine?
2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine has a molecular weight of 195.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-4-methoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 176945281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).