N-methylocta-1,2,5-trien-4-imine

C9H13N — CID 91100685

IUPACN-methylocta-1,2,5-trien-4-imine
SMILESC=C=C/C(C=CCC)=N\C
InChIInChI=1S/C9H13N/c1-4-6-8-9(10-3)7-5-2/h6-8H,2,4H2,1,3H3/b8-6?,10-9+
InChIKeyHXBYIHRSBFSRPU-NMGVWRBOSA-N
MW135.21 g/mol
LogP2.36
Rot. Bonds3

About N-methylocta-1,2,5-trien-4-imine

N-methylocta-1,2,5-trien-4-imine (PubChem CID 91100685) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-methylocta-1,2,5-trien-4-imine.

Molecular Properties

Compound NameN-methylocta-1,2,5-trien-4-imine
PubChem CID91100685
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-methylocta-1,2,5-trien-4-imine
SMILESC=C=C/C(C=CCC)=N\C
InChIInChI=1S/C9H13N/c1-4-6-8-9(10-3)7-5-2/h6-8H,2,4H2,1,3H3/b8-6?,10-9+
InChIKeyHXBYIHRSBFSRPU-NMGVWRBOSA-N
XLogP2.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2H-pyrrole
CID 12554804
Dimethyl 1,4-benzoquinone diimine
CID 18730289
2,5-Dimethyl-2H-pyrrole
CID 21811124
3Hlutidine
CID 54235887
6-Ethyl-2,3-dihydropyridine
CID 58693567
3-Fluoro-6-methyl-2,3-dihydropyridine
CID 89932263
4-fluoro-N-methylcyclohepta-2,6-dien-1-imine
CID 91613012
1,1,1-trifluoro-N-methylhex-3-en-2-imine
CID 123164940
(Z)-6-fluoro-N-methylhex-4-en-3-imine
CID 123508641
1,1,1-trifluoro-N-methylpent-3-en-2-imine
CID 123560506
(Z)-1,1-difluoro-N-methylpent-3-en-2-imine
CID 138552264
(Z)-N-methylpent-2-enimidoyl fluoride
CID 139381399

Frequently Asked Questions

What is the IUPAC name of N-methylocta-1,2,5-trien-4-imine?
The IUPAC name of N-methylocta-1,2,5-trien-4-imine (CID 91100685) is N-methylocta-1,2,5-trien-4-imine.
What is the SMILES notation for N-methylocta-1,2,5-trien-4-imine?
The canonical SMILES for N-methylocta-1,2,5-trien-4-imine is C=C=C/C(C=CCC)=N\C.
What is the InChIKey of N-methylocta-1,2,5-trien-4-imine?
The InChIKey is HXBYIHRSBFSRPU-NMGVWRBOSA-N. The full InChI is InChI=1S/C9H13N/c1-4-6-8-9(10-3)7-5-2/h6-8H,2,4H2,1,3H3/b8-6?,10-9+.
What are the key properties of N-methylocta-1,2,5-trien-4-imine?
N-methylocta-1,2,5-trien-4-imine has a molecular weight of 135.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylocta-1,2,5-trien-4-imine is sourced from PubChem (CID 91100685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).