(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine

C15H20N2 — CID 142056038

IUPAC(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine
SMILESC#CC/N=C(C1=CCC(C)C=C1)\C(=C/C)NC
InChIInChI=1S/C15H20N2/c1-5-11-17-15(14(6-2)16-4)13-9-7-12(3)8-10-13/h1,6-7,9-10,12,16H,8,11H2,2-4H3/b14-6+,17-15-
InChIKeyAFEPGDYFDXTYJP-GNMWOFPHSA-N
MW228.34 g/mol
LogP2.71
Rot. Bonds4

About (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine

(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine (PubChem CID 142056038) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine.

Molecular Properties

Compound Name(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine
PubChem CID142056038
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine
SMILESC#CC/N=C(C1=CCC(C)C=C1)\C(=C/C)NC
InChIInChI=1S/C15H20N2/c1-5-11-17-15(14(6-2)16-4)13-9-7-12(3)8-10-13/h1,6-7,9-10,12,16H,8,11H2,2-4H3/b14-6+,17-15-
InChIKeyAFEPGDYFDXTYJP-GNMWOFPHSA-N
XLogP2.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine?
The IUPAC name of (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine (CID 142056038) is (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine.
What is the SMILES notation for (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine?
The canonical SMILES for (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine is C#CC/N=C(C1=CCC(C)C=C1)\C(=C/C)NC.
What is the InChIKey of (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine?
The InChIKey is AFEPGDYFDXTYJP-GNMWOFPHSA-N. The full InChI is InChI=1S/C15H20N2/c1-5-11-17-15(14(6-2)16-4)13-9-7-12(3)8-10-13/h1,6-7,9-10,12,16H,8,11H2,2-4H3/b14-6+,17-15-.
What are the key properties of (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine?
(E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine has a molecular weight of 228.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-1-prop-2-ynyliminobut-2-en-2-amine is sourced from PubChem (CID 142056038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).