2-methylhex-3-en-1-imine

C7H13N — CID 57195916

IUPAC2-methylhex-3-en-1-imine
SMILES[H]/N=C/C(C)C=CCC
InChIInChI=1S/C7H13N/c1-3-4-5-7(2)6-8/h4-8H,3H2,1-2H3/b5-4?,8-6+
InChIKeyDIMJUIJGRCSVPE-MJZAGPDTSA-N
MW111.19 g/mol
LogP2.24
Rot. Bonds3

About 2-methylhex-3-en-1-imine

2-methylhex-3-en-1-imine (PubChem CID 57195916) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 2-methylhex-3-en-1-imine.

Molecular Properties

Compound Name2-methylhex-3-en-1-imine
PubChem CID57195916
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name2-methylhex-3-en-1-imine
SMILES[H]/N=C/C(C)C=CCC
InChIInChI=1S/C7H13N/c1-3-4-5-7(2)6-8/h4-8H,3H2,1-2H3/b5-4?,8-6+
InChIKeyDIMJUIJGRCSVPE-MJZAGPDTSA-N
XLogP2.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-3-en-1-imine?
The IUPAC name of 2-methylhex-3-en-1-imine (CID 57195916) is 2-methylhex-3-en-1-imine.
What is the SMILES notation for 2-methylhex-3-en-1-imine?
The canonical SMILES for 2-methylhex-3-en-1-imine is [H]/N=C/C(C)C=CCC.
What is the InChIKey of 2-methylhex-3-en-1-imine?
The InChIKey is DIMJUIJGRCSVPE-MJZAGPDTSA-N. The full InChI is InChI=1S/C7H13N/c1-3-4-5-7(2)6-8/h4-8H,3H2,1-2H3/b5-4?,8-6+.
What are the key properties of 2-methylhex-3-en-1-imine?
2-methylhex-3-en-1-imine has a molecular weight of 111.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-3-en-1-imine is sourced from PubChem (CID 57195916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).