ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine

C17H33N3 — CID 153397405

IUPACethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine
SMILESC=C.CC/C=C(\C=C(/CC)NC)N1CCCN(C)CC1
InChIInChI=1S/C15H29N3.C2H4/c1-5-8-15(13-14(6-2)16-3)18-10-7-9-17(4)11-12-18;1-2/h8,13,16H,5-7,9-12H2,1-4H3;1-2H2/b14-13+,15-8+;
InChIKeyWACCBRVUJQAPSH-SYGGMRGNSA-N
MW279.47 g/mol
LogP3.23
Rot. Bonds5

About ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine

ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine (PubChem CID 153397405) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine.

Molecular Properties

Compound Nameethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine
PubChem CID153397405
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Nameethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine
SMILESC=C.CC/C=C(\C=C(/CC)NC)N1CCCN(C)CC1
InChIInChI=1S/C15H29N3.C2H4/c1-5-8-15(13-14(6-2)16-3)18-10-7-9-17(4)11-12-18;1-2/h8,13,16H,5-7,9-12H2,1-4H3;1-2H2/b14-13+,15-8+;
InChIKeyWACCBRVUJQAPSH-SYGGMRGNSA-N
XLogP3.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine with MolForge

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Related Compounds

4-Fluoro-5-(4-methyl-1,4-diazepan-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143483003
N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine
CID 89209331
12-Methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene
CID 122605718
(3E,5Z,8E,10Z,13E)-3-N,8-N,13-N-triethyl-3-N,8-N,13-N-trimethylhexadeca-3,5,8,10,13,15-hexaene-2,3,8,13-tetramine
CID 122628374
1-Hexa-2,4-dien-3-yl-1,4-diazepane
CID 123860987
(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine
CID 126720216
2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine
CID 129055603
2-(1,2-dihydropyridin-6-yl)-N,N-dimethylethanamine
CID 129059922
N'-ethyl-N-[(2Z,4Z)-hepta-2,4-dien-4-yl]-N'-methylethane-1,2-diamine
CID 130195096
(2Z,4E)-6-(1,4-diazepan-1-yl)hexa-2,4-dien-2-amine
CID 134406702
N',N'-diethyl-N-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 134424837
4-N-butyl-1-N,2-N-dimethyl-4-N-propylcyclohepta-1,3,5-triene-1,2,4-triamine
CID 134457685

Frequently Asked Questions

What is the IUPAC name of ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine?
The IUPAC name of ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine (CID 153397405) is ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine.
What is the SMILES notation for ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine?
The canonical SMILES for ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine is C=C.CC/C=C(\C=C(/CC)NC)N1CCCN(C)CC1.
What is the InChIKey of ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine?
The InChIKey is WACCBRVUJQAPSH-SYGGMRGNSA-N. The full InChI is InChI=1S/C15H29N3.C2H4/c1-5-8-15(13-14(6-2)16-3)18-10-7-9-17(4)11-12-18;1-2/h8,13,16H,5-7,9-12H2,1-4H3;1-2H2/b14-13+,15-8+;.
What are the key properties of ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine?
ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine has a molecular weight of 279.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(3E,5E)-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-3,5-dien-3-amine is sourced from PubChem (CID 153397405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).