1-[2-(chloromethyl)morpholin-4-yl]butan-1-one

C9H16ClNO2 — CID 81210002

IUPAC1-[2-(chloromethyl)morpholin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCOC(CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,2-7H2,1H3
InChIKeyBYDSUVUIZAOAOW-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.25
Rot. Bonds3

About 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one

1-[2-(chloromethyl)morpholin-4-yl]butan-1-one (PubChem CID 81210002) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)morpholin-4-yl]butan-1-one
PubChem CID81210002
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name1-[2-(chloromethyl)morpholin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCOC(CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,2-7H2,1H3
InChIKeyBYDSUVUIZAOAOW-UHFFFAOYSA-N
XLogP1.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(chloromethyl)morpholin-4-yl]-2-cyclohexylethanone
CID 81210447
1-[2-(chloromethyl)morpholin-4-yl]-4-phenylbutan-1-one
CID 81210940
[2-(chloromethyl)morpholin-4-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003221
1-[2-(chloromethyl)morpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 81210812
1-[2-(2-chlorophenyl)morpholin-4-yl]butan-1-one
CID 110326823
1-[2-(hydroxymethyl)morpholin-4-yl]-2-propoxyethanone
CID 103804092
4-butanoyl-N'-hydroxymorpholine-2-carboximidamide
CID 79680443
methyl 2-[4-(4-chlorobutanoyl)morpholin-2-yl]acetate
CID 115534258
2-propylmorpholine-4-carbonyl chloride
CID 141381731
2-[[(2S)-4-hexanoylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 129330308
1-[2-(aminomethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
CID 114398267
[2-(chloromethyl)morpholin-4-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 81210109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one?
The IUPAC name of 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one (CID 81210002) is 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one is CCCC(=O)N1CCOC(CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one?
The InChIKey is BYDSUVUIZAOAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,2-7H2,1H3.
What are the key properties of 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one?
1-[2-(chloromethyl)morpholin-4-yl]butan-1-one has a molecular weight of 205.68 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 81210002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).