(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane

C16H31N3 — CID 142836680

IUPAC(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane
SMILESC=CCN(CC=C)C(=C/CC)/C(N)=C\C(C)N.CC
InChIInChI=1S/C14H25N3.C2H6/c1-5-8-14(13(16)11-12(4)15)17(9-6-2)10-7-3;1-2/h6-8,11-12H,2-3,5,9-10,15-16H2,1,4H3;1-2H3/b13-11+,14-8+;
InChIKeyVSTKTQPQLMOWAD-RDKUEBEOSA-N
MW265.44 g/mol
LogP3.17
Rot. Bonds8

About (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane

(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane (PubChem CID 142836680) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane.

Molecular Properties

Compound Name(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane
PubChem CID142836680
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane
SMILESC=CCN(CC=C)C(=C/CC)/C(N)=C\C(C)N.CC
InChIInChI=1S/C14H25N3.C2H6/c1-5-8-14(13(16)11-12(4)15)17(9-6-2)10-7-3;1-2/h6-8,11-12H,2-3,5,9-10,15-16H2,1,4H3;1-2H3/b13-11+,14-8+;
InChIKeyVSTKTQPQLMOWAD-RDKUEBEOSA-N
XLogP3.17
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane with MolForge

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Launch Full Analysis

Related Compounds

n-Methyl-2-aminomethylpyridine
CID 69429778
2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
CID 143599143
N'-(4-fluorocyclohexa-1,5-dien-1-yl)-N'-methylethane-1,2-diamine
CID 156741320
(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine
CID 170213094
4-(4-Methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 17920165
2-(1,2-dimethyl-2H-pyridin-6-yl)ethanamine
CID 21695882
(2E,4E,6E)-nona-2,4,6-triene-2,8-diamine
CID 59222469
N-(1,2-dihydropyridin-2-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 67865770
N-cyclohexa-1,5-dien-1-yl-N'-ethyl-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 68344028
(1,2-dimethyl-2H-pyridin-6-yl)methanamine
CID 69647474
1-(2-Methyl-1,2-dihydropyridin-4-yl)piperazine
CID 86340617
N'-methyl-N'-octa-2,4-dienylethane-1,2-diamine
CID 87095750

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane?
The IUPAC name of (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane (CID 142836680) is (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane.
What is the SMILES notation for (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane?
The canonical SMILES for (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane is C=CCN(CC=C)C(=C/CC)/C(N)=C\C(C)N.CC.
What is the InChIKey of (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane?
The InChIKey is VSTKTQPQLMOWAD-RDKUEBEOSA-N. The full InChI is InChI=1S/C14H25N3.C2H6/c1-5-8-14(13(16)11-12(4)15)17(9-6-2)10-7-3;1-2/h6-8,11-12H,2-3,5,9-10,15-16H2,1,4H3;1-2H3/b13-11+,14-8+;.
What are the key properties of (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane?
(3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane has a molecular weight of 265.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-N,5-N-bis(prop-2-enyl)octa-3,5-diene-2,4,5-triamine;ethane is sourced from PubChem (CID 142836680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).