4-(dimethylamino)butanal

C6H13NO — CID 18398252

IUPAC4-(dimethylamino)butanal
SMILESCN(C)CCCC=O
InChIInChI=1S/C6H13NO/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3
InChIKeyMWVVYUVMPBNOKP-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.53
Rot. Bonds4

About 4-(dimethylamino)butanal

4-(dimethylamino)butanal (PubChem CID 18398252) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-(dimethylamino)butanal.

Molecular Properties

Compound Name4-(dimethylamino)butanal
PubChem CID18398252
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-(dimethylamino)butanal
SMILESCN(C)CCCC=O
InChIInChI=1S/C6H13NO/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3
InChIKeyMWVVYUVMPBNOKP-UHFFFAOYSA-N
XLogP0.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
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-(dimethylamino)butanal?
The IUPAC name of 4-(dimethylamino)butanal (CID 18398252) is 4-(dimethylamino)butanal.
What is the SMILES notation for 4-(dimethylamino)butanal?
The canonical SMILES for 4-(dimethylamino)butanal is CN(C)CCCC=O.
What is the InChIKey of 4-(dimethylamino)butanal?
The InChIKey is MWVVYUVMPBNOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3.
What are the key properties of 4-(dimethylamino)butanal?
4-(dimethylamino)butanal has a molecular weight of 115.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butanal is sourced from PubChem (CID 18398252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).