3-(methylamino)propanal

C4H9NO — CID 21254778

IUPAC3-(methylamino)propanal
SMILESCNCCC=O
InChIInChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3
InChIKeyAAOIVJJZEDSKPA-UHFFFAOYSA-N
MW87.12 g/mol
LogP-0.21
Rot. Bonds3

About 3-(methylamino)propanal

3-(methylamino)propanal (PubChem CID 21254778) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is 3-(methylamino)propanal.

Molecular Properties

Compound Name3-(methylamino)propanal
PubChem CID21254778
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC Name3-(methylamino)propanal
SMILESCNCCC=O
InChIInChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3
InChIKeyAAOIVJJZEDSKPA-UHFFFAOYSA-N
XLogP-0.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.12
LogP ≤ 5-0.21
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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Related Compounds

4-Methylammoniobutanal
CID 20653072
4-(Methylamino)butanal
CID 443042
(4-Ammoniobutyl)(3-oxopropyl)azanium
CID 157049272
N'-(4-aminobutyl)-3-aminopropionaldehyde
CID 145925
Propanal, 3-(ethylamino)-2,2-dimethyl-
CID 11586309
3-(Methylamino)-2,2-dimethylpropanal
CID 15555432
Bis-oxopropylamine
CID 54044358
3-Fluoro-3-(methylamino)propanal
CID 152844685
3-(Propylamino)butanal
CID 13460894
4-(Ethylamino)butanal
CID 15628491
4-(Propylamino)butanal
CID 15628492
acetaldehyde;N-ethylethanamine
CID 18519863

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propanal?
The IUPAC name of 3-(methylamino)propanal (CID 21254778) is 3-(methylamino)propanal.
What is the SMILES notation for 3-(methylamino)propanal?
The canonical SMILES for 3-(methylamino)propanal is CNCCC=O.
What is the InChIKey of 3-(methylamino)propanal?
The InChIKey is AAOIVJJZEDSKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3.
What are the key properties of 3-(methylamino)propanal?
3-(methylamino)propanal has a molecular weight of 87.12 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propanal is sourced from PubChem (CID 21254778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).