ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine

C23H42N2O — CID 145472931

IUPACethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(N)CC.CC.CC.CCc1cccnc1
InChIInChI=1S/C12H21NO.C7H9N.2C2H6/c1-5-10(4)8-12(7-3)14-9-11(13)6-2;1-2-7-4-3-5-8-6-7;2*1-2/h5,7-8,11H,1,6,9,13H2,2-4H3;3-6H,2H2,1H3;2*1-2H3/b10-8-,12-7+;;;
InChIKeyDFOVTQPOCUGIFJ-VMGOKYLISA-N
MW362.60 g/mol
LogP6.47
Rot. Bonds7

About ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine

ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine (PubChem CID 145472931) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine.

Molecular Properties

Compound Nameethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine
PubChem CID145472931
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Nameethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(N)CC.CC.CC.CCc1cccnc1
InChIInChI=1S/C12H21NO.C7H9N.2C2H6/c1-5-10(4)8-12(7-3)14-9-11(13)6-2;1-2-7-4-3-5-8-6-7;2*1-2/h5,7-8,11H,1,6,9,13H2,2-4H3;3-6H,2H2,1H3;2*1-2H3/b10-8-,12-7+;;;
InChIKeyDFOVTQPOCUGIFJ-VMGOKYLISA-N
XLogP6.47
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine with MolForge

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Related Compounds

1-N-methyl-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxy-1-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 145473011
3-ethylpyridine
CID 10823
(2S)-1-pyridin-3-ylbutan-2-amine
CID 93246137
ethane;ethylbenzene;3-ethylpyridine
CID 145171299
azane;ethane;3-ethylpyridine;pyridin-3-ylmethanamine
CID 169427277
1-(4-ethylphenyl)-4-pyridin-3-ylbutan-2-amine
CID 105101899
3-[(1Z)-2-methylbuta-1,3-dienyl]pyridine
CID 45079882
1-[3-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 54929362
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
platinum(2+);propan-2-amine;pyridin-3-ylmethanol;dichloride
CID 11964438
1-pyridin-3-ylhexan-3-amine
CID 64506028
(1S)-2-methyl-1-pyridin-3-ylbutan-1-amine
CID 130856661

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine?
The IUPAC name of ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine (CID 145472931) is ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine.
What is the SMILES notation for ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine?
The canonical SMILES for ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine is C=C/C(C)=C\C(=C/C)OCC(N)CC.CC.CC.CCc1cccnc1.
What is the InChIKey of ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine?
The InChIKey is DFOVTQPOCUGIFJ-VMGOKYLISA-N. The full InChI is InChI=1S/C12H21NO.C7H9N.2C2H6/c1-5-10(4)8-12(7-3)14-9-11(13)6-2;1-2-7-4-3-5-8-6-7;2*1-2/h5,7-8,11H,1,6,9,13H2,2-4H3;3-6H,2H2,1H3;2*1-2H3/b10-8-,12-7+;;;.
What are the key properties of ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine?
ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine has a molecular weight of 362.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine is sourced from PubChem (CID 145472931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).