N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C15H17NO — CID 70575378

IUPACN-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCOC1(C)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H17NO/c1-15(17-2)10-8-14(9-11-15)16-12-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+
InChIKeyGVXSDMRMJAKGLP-FOWTUZBSSA-N
MW227.31 g/mol
LogP3.35
Rot. Bonds3

About N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 70575378) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID70575378
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC NameN-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCOC1(C)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H17NO/c1-15(17-2)10-8-14(9-11-15)16-12-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+
InChIKeyGVXSDMRMJAKGLP-FOWTUZBSSA-N
XLogP3.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 70575378) is N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is COC1(C)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is GVXSDMRMJAKGLP-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(17-2)10-8-14(9-11-15)16-12-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+.
What are the key properties of N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 227.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 70575378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).