5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride

C16H24ClNO2 — CID 69144235

IUPAC5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(CCCN)CC1=COC=C(C2=CC=CCC2)O1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-13(6-5-9-17)10-15-11-18-12-16(19-15)14-7-3-2-4-8-14;/h2-3,7,11-13H,4-6,8-10,17H2,1H3;1H
InChIKeyONLMDGZQYUQFMX-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.18
Rot. Bonds6

About 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride

5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 69144235) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride
PubChem CID69144235
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(CCCN)CC1=COC=C(C2=CC=CCC2)O1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-13(6-5-9-17)10-15-11-18-12-16(19-15)14-7-3-2-4-8-14;/h2-3,7,11-13H,4-6,8-10,17H2,1H3;1H
InChIKeyONLMDGZQYUQFMX-UHFFFAOYSA-N
XLogP4.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride (CID 69144235) is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride is CC(CCCN)CC1=COC=C(C2=CC=CCC2)O1.Cl.
What is the InChIKey of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is ONLMDGZQYUQFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-13(6-5-9-17)10-15-11-18-12-16(19-15)14-7-3-2-4-8-14;/h2-3,7,11-13H,4-6,8-10,17H2,1H3;1H.
What are the key properties of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride?
5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 69144235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).