N-[(E)-prop-1-enyl]butan-2-imine

C7H13N — CID 87071406

IUPACN-[(E)-prop-1-enyl]butan-2-imine
SMILESC/C=C/N=C(\C)CC
InChIInChI=1S/C7H13N/c1-4-6-8-7(3)5-2/h4,6H,5H2,1-3H3/b6-4+,8-7+
InChIKeyHAGWGWQUZPWZER-GFGVWQOPSA-N
MW111.19 g/mol
LogP2.39
Rot. Bonds2

About N-[(E)-prop-1-enyl]butan-2-imine

N-[(E)-prop-1-enyl]butan-2-imine (PubChem CID 87071406) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is N-[(E)-prop-1-enyl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-prop-1-enyl]butan-2-imine
PubChem CID87071406
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC NameN-[(E)-prop-1-enyl]butan-2-imine
SMILESC/C=C/N=C(\C)CC
InChIInChI=1S/C7H13N/c1-4-6-8-7(3)5-2/h4,6H,5H2,1-3H3/b6-4+,8-7+
InChIKeyHAGWGWQUZPWZER-GFGVWQOPSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-prop-1-enyl]butan-2-imine?
The IUPAC name of N-[(E)-prop-1-enyl]butan-2-imine (CID 87071406) is N-[(E)-prop-1-enyl]butan-2-imine.
What is the SMILES notation for N-[(E)-prop-1-enyl]butan-2-imine?
The canonical SMILES for N-[(E)-prop-1-enyl]butan-2-imine is C/C=C/N=C(\C)CC.
What is the InChIKey of N-[(E)-prop-1-enyl]butan-2-imine?
The InChIKey is HAGWGWQUZPWZER-GFGVWQOPSA-N. The full InChI is InChI=1S/C7H13N/c1-4-6-8-7(3)5-2/h4,6H,5H2,1-3H3/b6-4+,8-7+.
What are the key properties of N-[(E)-prop-1-enyl]butan-2-imine?
N-[(E)-prop-1-enyl]butan-2-imine has a molecular weight of 111.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-prop-1-enyl]butan-2-imine is sourced from PubChem (CID 87071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).