N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine

C12H21N — CID 134526770

IUPACN-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine
SMILESCCC(C)C/C=C\C=C\N=C(C)C
InChIInChI=1S/C12H21N/c1-5-12(4)9-7-6-8-10-13-11(2)3/h6-8,10,12H,5,9H2,1-4H3/b7-6-,10-8+
InChIKeyXTSLXJXYNHHUKW-VAAURPRASA-N
MW179.31 g/mol
LogP3.97
Rot. Bonds5

About N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine

N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine (PubChem CID 134526770) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine
PubChem CID134526770
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine
SMILESCCC(C)C/C=C\C=C\N=C(C)C
InChIInChI=1S/C12H21N/c1-5-12(4)9-7-6-8-10-13-11(2)3/h6-8,10,12H,5,9H2,1-4H3/b7-6-,10-8+
InChIKeyXTSLXJXYNHHUKW-VAAURPRASA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(1Z,3E)-hexa-1,3-dienyl]propan-2-imine
CID 145278225
(E)-5-methylhept-2-ene
CID 5364849
N-[(Z)-but-1-enyl]propan-2-imine;ethane
CID 145419661
2,6-dimethyloct-3-en-2-ol
CID 3019835
(E)-2,6-dimethyloct-3-en-2-ol
CID 6365952
2,5-dimethylhept-2-ene;ethane
CID 144650208
(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
CID 59559289
(3E,5E)-8,10-dimethylundeca-3,5-diene
CID 145119148
(E)-2-fluoro-5-methylhept-2-ene
CID 89043043
3-methyl-8-methylidenedec-5-ene
CID 123575527
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
(E)-2,5-dimethylhept-2-en-1-ol
CID 88722720

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine (CID 134526770) is N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine is CCC(C)C/C=C\C=C\N=C(C)C.
What is the InChIKey of N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine?
The InChIKey is XTSLXJXYNHHUKW-VAAURPRASA-N. The full InChI is InChI=1S/C12H21N/c1-5-12(4)9-7-6-8-10-13-11(2)3/h6-8,10,12H,5,9H2,1-4H3/b7-6-,10-8+.
What are the key properties of N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine?
N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine has a molecular weight of 179.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-6-methylocta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 134526770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).