3-(methylamino)propanoyl chloride

C4H8ClNO — CID 21027253

IUPAC3-(methylamino)propanoyl chloride
SMILESCNCCC(=O)Cl
InChIInChI=1S/C4H8ClNO/c1-6-3-2-4(5)7/h6H,2-3H2,1H3
InChIKeyVEFYFMXSWVJVAA-UHFFFAOYSA-N
MW121.57 g/mol
LogP0.36
Rot. Bonds3

About 3-(methylamino)propanoyl chloride

3-(methylamino)propanoyl chloride (PubChem CID 21027253) has the molecular formula C4H8ClNO and a molecular weight of 121.57 g/mol. Its IUPAC name is 3-(methylamino)propanoyl chloride.

Molecular Properties

Compound Name3-(methylamino)propanoyl chloride
PubChem CID21027253
Molecular FormulaC4H8ClNO
Molecular Weight121.57 g/mol
Exact Mass121.03
IUPAC Name3-(methylamino)propanoyl chloride
SMILESCNCCC(=O)Cl
InChIInChI=1S/C4H8ClNO/c1-6-3-2-4(5)7/h6H,2-3H2,1H3
InChIKeyVEFYFMXSWVJVAA-UHFFFAOYSA-N
XLogP0.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.57
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)propanethioic S-acid
CID 90252515
3-(methylamino)-N-[2-(methylamino)ethyl]propanamide
CID 59688102
3-(methylamino)propanehydrazide
CID 59203678
5-(methylamino)pentanoic acid
CID 91583432
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
13-(methylamino)tridecan-2-one
CID 23382037
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
6-(methylamino)hexanoic acid
CID 4989372
ethane;5-(methylamino)pentanoic acid
CID 178043439
N-methyl-11-(methylamino)undecanamide
CID 59809097
ethane;7-(methylamino)heptan-2-one
CID 176694896
N-methyl-4-(methylamino)butanamide;molecular hydrogen
CID 176574478

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propanoyl chloride?
The IUPAC name of 3-(methylamino)propanoyl chloride (CID 21027253) is 3-(methylamino)propanoyl chloride.
What is the SMILES notation for 3-(methylamino)propanoyl chloride?
The canonical SMILES for 3-(methylamino)propanoyl chloride is CNCCC(=O)Cl.
What is the InChIKey of 3-(methylamino)propanoyl chloride?
The InChIKey is VEFYFMXSWVJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO/c1-6-3-2-4(5)7/h6H,2-3H2,1H3.
What are the key properties of 3-(methylamino)propanoyl chloride?
3-(methylamino)propanoyl chloride has a molecular weight of 121.57 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propanoyl chloride is sourced from PubChem (CID 21027253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).