2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine

C13H21N2- — CID 176530812

IUPAC2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine
SMILES[H]/N=C(/CC=C([CH-]N=C=CC)CC)C(C)C
InChIInChI=1S/C13H21N2/c1-5-9-15-10-12(6-2)7-8-13(14)11(3)4/h5,7,10-11,14H,6,8H2,1-4H3/q-1/b12-7?,14-13-
InChIKeyKNPKBMYTJOYQRQ-VHJYLTEMSA-N
MW205.32 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine

2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine (PubChem CID 176530812) has the molecular formula C13H21N2- and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine.

Molecular Properties

Compound Name2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine
PubChem CID176530812
Molecular FormulaC13H21N2-
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine
SMILES[H]/N=C(/CC=C([CH-]N=C=CC)CC)C(C)C
InChIInChI=1S/C13H21N2/c1-5-9-15-10-12(6-2)7-8-13(14)11(3)4/h5,7,10-11,14H,6,8H2,1-4H3/q-1/b12-7?,14-13-
InChIKeyKNPKBMYTJOYQRQ-VHJYLTEMSA-N
XLogP3.80
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine?
The IUPAC name of 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine (CID 176530812) is 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine.
What is the SMILES notation for 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine?
The canonical SMILES for 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine is [H]/N=C(/CC=C([CH-]N=C=CC)CC)C(C)C.
What is the InChIKey of 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine?
The InChIKey is KNPKBMYTJOYQRQ-VHJYLTEMSA-N. The full InChI is InChI=1S/C13H21N2/c1-5-9-15-10-12(6-2)7-8-13(14)11(3)4/h5,7,10-11,14H,6,8H2,1-4H3/q-1/b12-7?,14-13-.
What are the key properties of 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine?
2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine has a molecular weight of 205.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(prop-1-enylideneamino)methyl]oct-5-en-3-imine is sourced from PubChem (CID 176530812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).