1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine

C13H21N — CID 89334781

IUPAC1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine
SMILESCCC/N=C/C1=CCCC(CC)=C1C
InChIInChI=1S/C13H21N/c1-4-9-14-10-13-8-6-7-12(5-2)11(13)3/h8,10H,4-7,9H2,1-3H3/b14-10+
InChIKeyIZXNQKASJVSSOE-GXDHUFHOSA-N
MW191.32 g/mol
LogP3.91
Rot. Bonds4

About 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine

1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine (PubChem CID 89334781) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine.

Molecular Properties

Compound Name1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine
PubChem CID89334781
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine
SMILESCCC/N=C/C1=CCCC(CC)=C1C
InChIInChI=1S/C13H21N/c1-4-9-14-10-13-8-6-7-12(5-2)11(13)3/h8,10H,4-7,9H2,1-3H3/b14-10+
InChIKeyIZXNQKASJVSSOE-GXDHUFHOSA-N
XLogP3.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine?
The IUPAC name of 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine (CID 89334781) is 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine.
What is the SMILES notation for 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine?
The canonical SMILES for 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine is CCC/N=C/C1=CCCC(CC)=C1C.
What is the InChIKey of 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine?
The InChIKey is IZXNQKASJVSSOE-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H21N/c1-4-9-14-10-13-8-6-7-12(5-2)11(13)3/h8,10H,4-7,9H2,1-3H3/b14-10+.
What are the key properties of 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine?
1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine has a molecular weight of 191.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)-N-propylmethanimine is sourced from PubChem (CID 89334781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).