N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C18H25NO — CID 170838336

IUPACN-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCOc1ccc(/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H25NO/c1-5-20-15-8-6-14(7-9-15)19-16-12-13-10-11-18(16,4)17(13,2)3/h6-9,13H,5,10-12H2,1-4H3/b19-16+
InChIKeyABNDSXKZUUVDPN-KNTRCKAVSA-N
MW271.40 g/mol
LogP5.00
Rot. Bonds3

About N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 170838336) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID170838336
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCOc1ccc(/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H25NO/c1-5-20-15-8-6-14(7-9-15)19-16-12-13-10-11-18(16,4)17(13,2)3/h6-9,13H,5,10-12H2,1-4H3/b19-16+
InChIKeyABNDSXKZUUVDPN-KNTRCKAVSA-N
XLogP5.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.40
LogP ≤ 55.00
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-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 170838336) is N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is CCOc1ccc(/N=C2\CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is ABNDSXKZUUVDPN-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H25NO/c1-5-20-15-8-6-14(7-9-15)19-16-12-13-10-11-18(16,4)17(13,2)3/h6-9,13H,5,10-12H2,1-4H3/b19-16+.
What are the key properties of N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 271.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 170838336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).