3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine

C12H26N4 — CID 123387090

IUPAC3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine
SMILESCCCC/C=C\C=N\CCC(N)NCNC
InChIInChI=1S/C12H26N4/c1-3-4-5-6-7-9-15-10-8-12(13)16-11-14-2/h6-7,9,12,14,16H,3-5,8,10-11,13H2,1-2H3/b7-6-,15-9+
InChIKeyNSAFKMBEIDBENF-KWMXLAOOSA-N
MW226.37 g/mol
LogP1.25
Rot. Bonds10

About 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine

3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine (PubChem CID 123387090) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine.

Molecular Properties

Compound Name3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine
PubChem CID123387090
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine
SMILESCCCC/C=C\C=N\CCC(N)NCNC
InChIInChI=1S/C12H26N4/c1-3-4-5-6-7-9-15-10-8-12(13)16-11-14-2/h6-7,9,12,14,16H,3-5,8,10-11,13H2,1-2H3/b7-6-,15-9+
InChIKeyNSAFKMBEIDBENF-KWMXLAOOSA-N
XLogP1.25
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine?
The IUPAC name of 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine (CID 123387090) is 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine.
What is the SMILES notation for 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine?
The canonical SMILES for 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine is CCCC/C=C\C=N\CCC(N)NCNC.
What is the InChIKey of 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine?
The InChIKey is NSAFKMBEIDBENF-KWMXLAOOSA-N. The full InChI is InChI=1S/C12H26N4/c1-3-4-5-6-7-9-15-10-8-12(13)16-11-14-2/h6-7,9,12,14,16H,3-5,8,10-11,13H2,1-2H3/b7-6-,15-9+.
What are the key properties of 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine?
3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine has a molecular weight of 226.37 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-hept-2-enylidene]amino]-1-N'-(methylaminomethyl)propane-1,1-diamine is sourced from PubChem (CID 123387090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).