N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine

C12H27N3 — CID 88939552

IUPACN'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine
SMILESCCC(/C=C\C(C)C(C)C)NCNCN
InChIInChI=1S/C12H27N3/c1-5-12(15-9-14-8-13)7-6-11(4)10(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3/b7-6-
InChIKeyGKAFUABZWFHTET-SREVYHEPSA-N
MW213.37 g/mol
LogP1.67
Rot. Bonds8

About N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine

N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine (PubChem CID 88939552) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine.

Molecular Properties

Compound NameN'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine
PubChem CID88939552
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC NameN'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine
SMILESCCC(/C=C\C(C)C(C)C)NCNCN
InChIInChI=1S/C12H27N3/c1-5-12(15-9-14-8-13)7-6-11(4)10(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3/b7-6-
InChIKeyGKAFUABZWFHTET-SREVYHEPSA-N
XLogP1.67
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine?
The IUPAC name of N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine (CID 88939552) is N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine.
What is the SMILES notation for N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine?
The canonical SMILES for N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine is CCC(/C=C\C(C)C(C)C)NCNCN.
What is the InChIKey of N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine?
The InChIKey is GKAFUABZWFHTET-SREVYHEPSA-N. The full InChI is InChI=1S/C12H27N3/c1-5-12(15-9-14-8-13)7-6-11(4)10(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3/b7-6-.
What are the key properties of N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine?
N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine has a molecular weight of 213.37 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine is sourced from PubChem (CID 88939552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).