N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine

C27H40N2O — CID 158977897

IUPACN-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine
SMILESC.C(\CC1CCC1)=N/Cc1ccccc1.NCc1ccccc1.O=CCC1CCC1
InChIInChI=1S/C13H17N.C7H9N.C6H10O.CH4/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12;8-6-7-4-2-1-3-5-7;7-5-4-6-2-1-3-6;/h1-3,5-6,10,12H,4,7-9,11H2;1-5H,6,8H2;5-6H,1-4H2;1H4/b14-10+;;;
InChIKeyJOPUYLKSSQXAAV-DYVFDRNCSA-N
MW408.63 g/mol
LogP6.60
Rot. Bonds7

About N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine

N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine (PubChem CID 158977897) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine
PubChem CID158977897
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC NameN-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine
SMILESC.C(\CC1CCC1)=N/Cc1ccccc1.NCc1ccccc1.O=CCC1CCC1
InChIInChI=1S/C13H17N.C7H9N.C6H10O.CH4/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12;8-6-7-4-2-1-3-5-7;7-5-4-6-2-1-3-6;/h1-3,5-6,10,12H,4,7-9,11H2;1-5H,6,8H2;5-6H,1-4H2;1H4/b14-10+;;;
InChIKeyJOPUYLKSSQXAAV-DYVFDRNCSA-N
XLogP6.60
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174688914
phenylmethanamine
CID 19864074
[3-(benzyliminomethyl)phenyl]methanamine
CID 130181633
sodium phenylmethanamine
CID 172793696
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;titanium(2+)
CID 21287655
2-methylpropanal;phenylmethanamine
CID 145350401
carbon dioxide;phenylmethanamine
CID 123245363
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine?
The IUPAC name of N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine (CID 158977897) is N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine.
What is the SMILES notation for N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine?
The canonical SMILES for N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine is C.C(\CC1CCC1)=N/Cc1ccccc1.NCc1ccccc1.O=CCC1CCC1.
What is the InChIKey of N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine?
The InChIKey is JOPUYLKSSQXAAV-DYVFDRNCSA-N. The full InChI is InChI=1S/C13H17N.C7H9N.C6H10O.CH4/c1-2-5-13(6-3-1)11-14-10-9-12-7-4-8-12;8-6-7-4-2-1-3-5-7;7-5-4-6-2-1-3-6;/h1-3,5-6,10,12H,4,7-9,11H2;1-5H,6,8H2;5-6H,1-4H2;1H4/b14-10+;;;.
What are the key properties of N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine?
N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine has a molecular weight of 408.63 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyclobutylethanimine;2-cyclobutylacetaldehyde;methane;phenylmethanamine is sourced from PubChem (CID 158977897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).