N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine

C11H18N2 — CID 87313312

IUPACN-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine
SMILESCC=C/C=N/CCC/N=C/C=CC
InChIInChI=1S/C11H18N2/c1-3-5-8-12-10-7-11-13-9-6-4-2/h3-6,8-9H,7,10-11H2,1-2H3/b5-3?,6-4?,12-8+,13-9+
InChIKeyHRCUMKIOUKAEPZ-VFARYFASSA-N
MW178.28 g/mol
LogP2.67
Rot. Bonds6

About N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine

N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine (PubChem CID 87313312) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine.

Molecular Properties

Compound NameN-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine
PubChem CID87313312
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine
SMILESCC=C/C=N/CCC/N=C/C=CC
InChIInChI=1S/C11H18N2/c1-3-5-8-12-10-7-11-13-9-6-4-2/h3-6,8-9H,7,10-11H2,1-2H3/b5-3?,6-4?,12-8+,13-9+
InChIKeyHRCUMKIOUKAEPZ-VFARYFASSA-N
XLogP2.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine?
The IUPAC name of N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine (CID 87313312) is N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine.
What is the SMILES notation for N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine?
The canonical SMILES for N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine is CC=C/C=N/CCC/N=C/C=CC.
What is the InChIKey of N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine?
The InChIKey is HRCUMKIOUKAEPZ-VFARYFASSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-5-8-12-10-7-11-13-9-6-4-2/h3-6,8-9H,7,10-11H2,1-2H3/b5-3?,6-4?,12-8+,13-9+.
What are the key properties of N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine?
N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine has a molecular weight of 178.28 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine is sourced from PubChem (CID 87313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).