N-pentylbut-2-en-1-imine

C9H17N — CID 57281343

IUPACN-pentylbut-2-en-1-imine
SMILESCC=C/C=N/CCCCC
InChIInChI=1S/C9H17N/c1-3-5-7-9-10-8-6-4-2/h4,6,8H,3,5,7,9H2,1-2H3/b6-4?,10-8+
InChIKeyGQCMFAOEEZZSPE-DBUDTKCLSA-N
MW139.24 g/mol
LogP2.82
Rot. Bonds5

About N-pentylbut-2-en-1-imine

N-pentylbut-2-en-1-imine (PubChem CID 57281343) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is N-pentylbut-2-en-1-imine.

Molecular Properties

Compound NameN-pentylbut-2-en-1-imine
PubChem CID57281343
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC NameN-pentylbut-2-en-1-imine
SMILESCC=C/C=N/CCCCC
InChIInChI=1S/C9H17N/c1-3-5-7-9-10-8-6-4-2/h4,6,8H,3,5,7,9H2,1-2H3/b6-4?,10-8+
InChIKeyGQCMFAOEEZZSPE-DBUDTKCLSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pentylbut-2-en-1-imine?
The IUPAC name of N-pentylbut-2-en-1-imine (CID 57281343) is N-pentylbut-2-en-1-imine.
What is the SMILES notation for N-pentylbut-2-en-1-imine?
The canonical SMILES for N-pentylbut-2-en-1-imine is CC=C/C=N/CCCCC.
What is the InChIKey of N-pentylbut-2-en-1-imine?
The InChIKey is GQCMFAOEEZZSPE-DBUDTKCLSA-N. The full InChI is InChI=1S/C9H17N/c1-3-5-7-9-10-8-6-4-2/h4,6,8H,3,5,7,9H2,1-2H3/b6-4?,10-8+.
What are the key properties of N-pentylbut-2-en-1-imine?
N-pentylbut-2-en-1-imine has a molecular weight of 139.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentylbut-2-en-1-imine is sourced from PubChem (CID 57281343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).