ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine

C17H31N3 — CID 143028399

IUPACethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
SMILESC=CC/C(N)=C\C=C(/C=C)N1CCCN(C)CC1.CC
InChIInChI=1S/C15H25N3.C2H6/c1-4-7-14(16)8-9-15(5-2)18-11-6-10-17(3)12-13-18;1-2/h4-5,8-9H,1-2,6-7,10-13,16H2,3H3;1-2H3/b14-8+,15-9+;
InChIKeyBOKOUUJLSULXQL-XAYJRMPLSA-N
MW277.46 g/mol
LogP3.14
Rot. Bonds5

About ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine

ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine (PubChem CID 143028399) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine.

Molecular Properties

Compound Nameethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
PubChem CID143028399
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Nameethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine
SMILESC=CC/C(N)=C\C=C(/C=C)N1CCCN(C)CC1.CC
InChIInChI=1S/C15H25N3.C2H6/c1-4-7-14(16)8-9-15(5-2)18-11-6-10-17(3)12-13-18;1-2/h4-5,8-9H,1-2,6-7,10-13,16H2,3H3;1-2H3/b14-8+,15-9+;
InChIKeyBOKOUUJLSULXQL-XAYJRMPLSA-N
XLogP3.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.14
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 ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-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
(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
N-[7-(4-methyl-1,4-diazepan-1-yl)-5-methylidenedeca-1,3,6,8-tetraen-4-yl]methanimine
CID 123166780
(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine
CID 123398474
1-Hexa-2,4-dien-3-yl-1,4-diazepane
CID 123860987
(2Z,4E)-6-(1,4-diazepan-1-yl)hexa-2,4-dien-2-amine
CID 134406702
N'-[1-(2,5-dimethylidenepyrrol-1-yl)hex-3-en-3-yl]ethane-1,2-diamine
CID 137505277
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-3-amine
CID 139401923
1-N-methyl-1-N-propylcyclohepta-1,3,6-triene-1,2-diamine
CID 141782233
1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine
CID 142192333
(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane
CID 142836680
ethane;1-[(2E,4Z)-hepta-2,4-dien-2-yl]-4-methyl-1,4-diazepane;methane
CID 143054400

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine?
The IUPAC name of ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine (CID 143028399) is ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine.
What is the SMILES notation for ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine?
The canonical SMILES for ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine is C=CC/C(N)=C\C=C(/C=C)N1CCCN(C)CC1.CC.
What is the InChIKey of ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine?
The InChIKey is BOKOUUJLSULXQL-XAYJRMPLSA-N. The full InChI is InChI=1S/C15H25N3.C2H6/c1-4-7-14(16)8-9-15(5-2)18-11-6-10-17(3)12-13-18;1-2/h4-5,8-9H,1-2,6-7,10-13,16H2,3H3;1-2H3/b14-8+,15-9+;.
What are the key properties of ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine?
ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine has a molecular weight of 277.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,6E)-7-(4-methyl-1,4-diazepan-1-yl)nona-1,4,6,8-tetraen-4-amine is sourced from PubChem (CID 143028399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).