N-ethoxybut-1-en-1-amine

C6H13NO — CID 57291870

IUPACN-ethoxybut-1-en-1-amine
SMILESCCC=CNOCC
InChIInChI=1S/C6H13NO/c1-3-5-6-7-8-4-2/h5-7H,3-4H2,1-2H3
InChIKeyWQUKRMXDLTWHJU-UHFFFAOYSA-N
MW115.18 g/mol
LogP1.45
Rot. Bonds4

About N-ethoxybut-1-en-1-amine

N-ethoxybut-1-en-1-amine (PubChem CID 57291870) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is N-ethoxybut-1-en-1-amine.

Molecular Properties

Compound NameN-ethoxybut-1-en-1-amine
PubChem CID57291870
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC NameN-ethoxybut-1-en-1-amine
SMILESCCC=CNOCC
InChIInChI=1S/C6H13NO/c1-3-5-6-7-8-4-2/h5-7H,3-4H2,1-2H3
InChIKeyWQUKRMXDLTWHJU-UHFFFAOYSA-N
XLogP1.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxybut-1-en-1-amine?
The IUPAC name of N-ethoxybut-1-en-1-amine (CID 57291870) is N-ethoxybut-1-en-1-amine.
What is the SMILES notation for N-ethoxybut-1-en-1-amine?
The canonical SMILES for N-ethoxybut-1-en-1-amine is CCC=CNOCC.
What is the InChIKey of N-ethoxybut-1-en-1-amine?
The InChIKey is WQUKRMXDLTWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-5-6-7-8-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of N-ethoxybut-1-en-1-amine?
N-ethoxybut-1-en-1-amine has a molecular weight of 115.18 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxybut-1-en-1-amine is sourced from PubChem (CID 57291870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).