1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one

C12H12ClNO2 — CID 166892590

IUPAC1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
SMILESCNC(CCl)C(=O)c1ccc2ccoc2c1
InChIInChI=1S/C12H12ClNO2/c1-14-10(7-13)12(15)9-3-2-8-4-5-16-11(8)6-9/h2-6,10,14H,7H2,1H3
InChIKeyUCQCDYQBRIOTMQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.44
Rot. Bonds4

About 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one

1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one (PubChem CID 166892590) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
PubChem CID166892590
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
SMILESCNC(CCl)C(=O)c1ccc2ccoc2c1
InChIInChI=1S/C12H12ClNO2/c1-14-10(7-13)12(15)9-3-2-8-4-5-16-11(8)6-9/h2-6,10,14H,7H2,1H3
InChIKeyUCQCDYQBRIOTMQ-UHFFFAOYSA-N
XLogP2.44
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-6-yl)-2-(ethylamino)butan-1-one
CID 166892629
1-(1-benzofuran-5-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 169069289
1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
CID 166892597
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
CID 166892596
1-(1-benzofuran-6-yl)-2-(ethylamino)-3,3-difluoropropan-1-one
CID 166892538
1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one
CID 168925906
1-(1-benzofuran-6-yl)-2-cyclopropyl-2-(fluoromethylamino)ethanone
CID 168924259
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
(NE)-N-[1-(1-benzofuran-6-yl)ethylidene]hydroxylamine
CID 87119506
2-(1-benzofuran-6-yl)-5-chloro-N-ethylpent-1-en-3-amine
CID 168925902
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
1-(1-benzofuran-6-yl)ethenol
CID 137387938

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one?
The IUPAC name of 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one (CID 166892590) is 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one?
The canonical SMILES for 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one is CNC(CCl)C(=O)c1ccc2ccoc2c1.
What is the InChIKey of 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one?
The InChIKey is UCQCDYQBRIOTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14-10(7-13)12(15)9-3-2-8-4-5-16-11(8)6-9/h2-6,10,14H,7H2,1H3.
What are the key properties of 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one?
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one has a molecular weight of 237.69 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one is sourced from PubChem (CID 166892590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).