4-(ethylamino)butanal

C6H13NO — CID 15628491

IUPAC4-(ethylamino)butanal
SMILESCCNCCCC=O
InChIInChI=1S/C6H13NO/c1-2-7-5-3-4-6-8/h6-7H,2-5H2,1H3
InChIKeyKXDMNCFWVCPZKQ-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.57
Rot. Bonds5

About 4-(ethylamino)butanal

4-(ethylamino)butanal (PubChem CID 15628491) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-(ethylamino)butanal.

Molecular Properties

Compound Name4-(ethylamino)butanal
PubChem CID15628491
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-(ethylamino)butanal
SMILESCCNCCCC=O
InChIInChI=1S/C6H13NO/c1-2-7-5-3-4-6-8/h6-7H,2-5H2,1H3
InChIKeyKXDMNCFWVCPZKQ-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)butanal?
The IUPAC name of 4-(ethylamino)butanal (CID 15628491) is 4-(ethylamino)butanal.
What is the SMILES notation for 4-(ethylamino)butanal?
The canonical SMILES for 4-(ethylamino)butanal is CCNCCCC=O.
What is the InChIKey of 4-(ethylamino)butanal?
The InChIKey is KXDMNCFWVCPZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-2-7-5-3-4-6-8/h6-7H,2-5H2,1H3.
What are the key properties of 4-(ethylamino)butanal?
4-(ethylamino)butanal has a molecular weight of 115.18 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)butanal is sourced from PubChem (CID 15628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).