3-(dimethylamino)butanal

C6H13NO — CID 22757844

IUPAC3-(dimethylamino)butanal
SMILESCC(CC=O)N(C)C
InChIInChI=1S/C6H13NO/c1-6(4-5-8)7(2)3/h5-6H,4H2,1-3H3
InChIKeyXCKJQIUGMHOOSE-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.53
Rot. Bonds3

About 3-(dimethylamino)butanal

3-(dimethylamino)butanal (PubChem CID 22757844) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-(dimethylamino)butanal.

Molecular Properties

Compound Name3-(dimethylamino)butanal
PubChem CID22757844
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3-(dimethylamino)butanal
SMILESCC(CC=O)N(C)C
InChIInChI=1S/C6H13NO/c1-6(4-5-8)7(2)3/h5-6H,4H2,1-3H3
InChIKeyXCKJQIUGMHOOSE-UHFFFAOYSA-N
XLogP0.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)butanal?
The IUPAC name of 3-(dimethylamino)butanal (CID 22757844) is 3-(dimethylamino)butanal.
What is the SMILES notation for 3-(dimethylamino)butanal?
The canonical SMILES for 3-(dimethylamino)butanal is CC(CC=O)N(C)C.
What is the InChIKey of 3-(dimethylamino)butanal?
The InChIKey is XCKJQIUGMHOOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(4-5-8)7(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 3-(dimethylamino)butanal?
3-(dimethylamino)butanal has a molecular weight of 115.18 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)butanal is sourced from PubChem (CID 22757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).