(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane

C19H37N — CID 142605616

IUPAC(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane
SMILESCCC.CCCC/N=C/C(C)(/C=C\C=C(C)C)C(C)C
InChIInChI=1S/C16H29N.C3H8/c1-7-8-12-17-13-16(6,15(4)5)11-9-10-14(2)3;1-3-2/h9-11,13,15H,7-8,12H2,1-6H3;3H2,1-2H3/b11-9-,17-13+;
InChIKeyXISFDOZXSXKRAR-ZKMKMSTMSA-N
MW279.51 g/mol
LogP6.46
Rot. Bonds7

About (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane

(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane (PubChem CID 142605616) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane.

Molecular Properties

Compound Name(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane
PubChem CID142605616
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane
SMILESCCC.CCCC/N=C/C(C)(/C=C\C=C(C)C)C(C)C
InChIInChI=1S/C16H29N.C3H8/c1-7-8-12-17-13-16(6,15(4)5)11-9-10-14(2)3;1-3-2/h9-11,13,15H,7-8,12H2,1-6H3;3H2,1-2H3/b11-9-,17-13+;
InChIKeyXISFDOZXSXKRAR-ZKMKMSTMSA-N
XLogP6.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 56.46
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,6-ditert-butyl-3H-azepine
CID 10987408
(2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine
CID 176556879
(Z,2E)-N,6-dimethyl-2-propylidenehept-3-en-1-imine
CID 88562301
(Z)-2-tert-butyl-N,5-dimethyl-4-methylidenehex-2-en-1-imine
CID 89088982
5-tert-butyl-N-ethyl-3,4-dimethylocta-2,4,6-trien-1-imine
CID 123236878
3,6-Dimethyl-3-propan-2-ylazepine
CID 123261193
3-Methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine
CID 126716301
(Z)-2-tert-butyl-N,5,5-trimethyl-4-methylidenehex-2-en-1-imine
CID 131965930
(Z)-N,4,6,6-tetramethyl-2-(3-methylbut-2-en-2-yl)hept-2-en-1-imine
CID 132155974
(2Z,3Z,5Z)-2-ethylidene-N,7-dimethylnona-3,5-dien-1-imine
CID 132215151
(2Z,4Z)-2-tert-butyl-N-methylhexa-2,4-dien-1-imine
CID 134197694
(Z)-N-[(E)-2,3-dimethylbut-1-enyl]-2-methyl-2-propan-2-ylpent-3-en-1-imine
CID 134422434

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane?
The IUPAC name of (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane (CID 142605616) is (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane.
What is the SMILES notation for (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane?
The canonical SMILES for (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane is CCC.CCCC/N=C/C(C)(/C=C\C=C(C)C)C(C)C.
What is the InChIKey of (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane?
The InChIKey is XISFDOZXSXKRAR-ZKMKMSTMSA-N. The full InChI is InChI=1S/C16H29N.C3H8/c1-7-8-12-17-13-16(6,15(4)5)11-9-10-14(2)3;1-3-2/h9-11,13,15H,7-8,12H2,1-6H3;3H2,1-2H3/b11-9-,17-13+;.
What are the key properties of (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane?
(3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane has a molecular weight of 279.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-butyl-2,6-dimethyl-2-propan-2-ylhepta-3,5-dien-1-imine;propane is sourced from PubChem (CID 142605616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).