2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane

C15H23N — CID 144859451

IUPAC2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane
SMILESC#CCN(C)CC(=C)C1=CCCC=C1.CC
InChIInChI=1S/C13H17N.C2H6/c1-4-10-14(3)11-12(2)13-8-6-5-7-9-13;1-2/h1,6,8-9H,2,5,7,10-11H2,3H3;1-2H3
InChIKeyDRCVBIBEHRFBQA-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.41
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane

2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane (PubChem CID 144859451) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane
PubChem CID144859451
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane
SMILESC#CCN(C)CC(=C)C1=CCCC=C1.CC
InChIInChI=1S/C13H17N.C2H6/c1-4-10-14(3)11-12(2)13-8-6-5-7-9-13;1-2/h1,6,8-9H,2,5,7,10-11H2,3H3;1-2H3
InChIKeyDRCVBIBEHRFBQA-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane (CID 144859451) is 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane is C#CCN(C)CC(=C)C1=CCCC=C1.CC.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane?
The InChIKey is DRCVBIBEHRFBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C2H6/c1-4-10-14(3)11-12(2)13-8-6-5-7-9-13;1-2/h1,6,8-9H,2,5,7,10-11H2,3H3;1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane?
2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane has a molecular weight of 217.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylprop-2-en-1-amine;ethane is sourced from PubChem (CID 144859451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).