6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one

C21H33NO — CID 139343054

IUPAC6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
SMILESCCC(CC(C)=O)C/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO/c1-8-18(13-17(7)23)12-16(6)22-21-19(14(2)3)10-9-11-20(21)15(4)5/h9-11,14-15,18H,8,12-13H2,1-7H3/b22-16+
InChIKeyCYGAFHSHJGIJCE-CJLVFECKSA-N
MW315.50 g/mol
LogP6.42
Rot. Bonds8

About 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one

6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one (PubChem CID 139343054) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one.

Molecular Properties

Compound Name6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
PubChem CID139343054
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
SMILESCCC(CC(C)=O)C/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO/c1-8-18(13-17(7)23)12-16(6)22-21-19(14(2)3)10-9-11-20(21)15(4)5/h9-11,14-15,18H,8,12-13H2,1-7H3/b22-16+
InChIKeyCYGAFHSHJGIJCE-CJLVFECKSA-N
XLogP6.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
CID 102209493
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
5-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-3-one
CID 139343063
ethyl N-[2,6-di(propan-2-yl)phenyl]ethanimidate
CID 139084602
carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
CID 159826802
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
3-N,5-N-bis[2,6-di(propan-2-yl)phenyl]-4-methylheptane-3,5-diimine
CID 126613596
N-[4-[2,6-di(propan-2-yl)phenyl]iminopent-1-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 139113697
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
CID 139257943
1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanone;hydrochloride
CID 87925983

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one?
The IUPAC name of 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one (CID 139343054) is 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one.
What is the SMILES notation for 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one?
The canonical SMILES for 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one is CCC(CC(C)=O)C/C(C)=N/c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one?
The InChIKey is CYGAFHSHJGIJCE-CJLVFECKSA-N. The full InChI is InChI=1S/C21H33NO/c1-8-18(13-17(7)23)12-16(6)22-21-19(14(2)3)10-9-11-20(21)15(4)5/h9-11,14-15,18H,8,12-13H2,1-7H3/b22-16+.
What are the key properties of 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one?
6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one has a molecular weight of 315.50 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one is sourced from PubChem (CID 139343054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).