N-tert-butyl-4-phenylbutan-1-imine oxide

C14H21NO — CID 11775612

IUPACN-tert-butyl-4-phenylbutan-1-imine oxide
SMILESCC(C)(C)/[N+]([O-])=C\CCCc1ccccc1
InChIInChI=1S/C14H21NO/c1-14(2,3)15(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/b15-12+
InChIKeyZZHVEWRUBNQXKX-NTCAYCPXSA-N
MW219.33 g/mol
LogP3.39
Rot. Bonds4

About N-tert-butyl-4-phenylbutan-1-imine oxide

N-tert-butyl-4-phenylbutan-1-imine oxide (PubChem CID 11775612) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N-tert-butyl-4-phenylbutan-1-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-4-phenylbutan-1-imine oxide
PubChem CID11775612
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN-tert-butyl-4-phenylbutan-1-imine oxide
SMILESCC(C)(C)/[N+]([O-])=C\CCCc1ccccc1
InChIInChI=1S/C14H21NO/c1-14(2,3)15(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/b15-12+
InChIKeyZZHVEWRUBNQXKX-NTCAYCPXSA-N
XLogP3.39
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-phenylbutylbenzene
CID 141301927
(5-chloro-4,4-dimethylpentyl)benzene
CID 66059754
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
[(E)-5-bromopent-4-enyl]benzene
CID 15076450
27,27-dimethyloctacosylbenzene
CID 140589361
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
dimethyl(3-phenylpropyl)phosphane
CID 15904260
[(E)-5-phenylhex-4-enyl]benzene
CID 14767514

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-phenylbutan-1-imine oxide?
The IUPAC name of N-tert-butyl-4-phenylbutan-1-imine oxide (CID 11775612) is N-tert-butyl-4-phenylbutan-1-imine oxide.
What is the SMILES notation for N-tert-butyl-4-phenylbutan-1-imine oxide?
The canonical SMILES for N-tert-butyl-4-phenylbutan-1-imine oxide is CC(C)(C)/[N+]([O-])=C\CCCc1ccccc1.
What is the InChIKey of N-tert-butyl-4-phenylbutan-1-imine oxide?
The InChIKey is ZZHVEWRUBNQXKX-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,3)15(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/b15-12+.
What are the key properties of N-tert-butyl-4-phenylbutan-1-imine oxide?
N-tert-butyl-4-phenylbutan-1-imine oxide has a molecular weight of 219.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-phenylbutan-1-imine oxide is sourced from PubChem (CID 11775612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).