N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane

C19H25N — CID 172616626

IUPACN-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane
SMILESC#Cc1ccc(C)cc1.C=NC1=CCCC=C1.CCC
InChIInChI=1S/C9H8.C7H9N.C3H8/c1-3-9-6-4-8(2)5-7-9;1-8-7-5-3-2-4-6-7;1-3-2/h1,4-7H,2H3;3,5-6H,1-2,4H2;3H2,1-2H3
InChIKeyAISYBCQLXSTUPO-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.31
Rot. Bonds1

About N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane

N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane (PubChem CID 172616626) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane
PubChem CID172616626
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC NameN-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane
SMILESC#Cc1ccc(C)cc1.C=NC1=CCCC=C1.CCC
InChIInChI=1S/C9H8.C7H9N.C3H8/c1-3-9-6-4-8(2)5-7-9;1-8-7-5-3-2-4-6-7;1-3-2/h1,4-7H,2H3;3,5-6H,1-2,4H2;3H2,1-2H3
InChIKeyAISYBCQLXSTUPO-UHFFFAOYSA-N
XLogP5.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane?
The IUPAC name of N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane (CID 172616626) is N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane?
The canonical SMILES for N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane is C#Cc1ccc(C)cc1.C=NC1=CCCC=C1.CCC.
What is the InChIKey of N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane?
The InChIKey is AISYBCQLXSTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C7H9N.C3H8/c1-3-9-6-4-8(2)5-7-9;1-8-7-5-3-2-4-6-7;1-3-2/h1,4-7H,2H3;3,5-6H,1-2,4H2;3H2,1-2H3.
What are the key properties of N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane?
N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane has a molecular weight of 267.42 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-ylmethanimine;1-ethynyl-4-methylbenzene;propane is sourced from PubChem (CID 172616626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).