4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride

C15H18ClNO2 — CID 89123797

IUPAC4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
SMILESO=C(Cl)c1ccc(OCCCN2CCC3CC32)cc1
InChIInChI=1S/C15H18ClNO2/c16-15(18)11-2-4-13(5-3-11)19-9-1-7-17-8-6-12-10-14(12)17/h2-5,12,14H,1,6-10H2
InChIKeyYNWTXDVXQONCAQ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.93
Rot. Bonds6

About 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride

4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride (PubChem CID 89123797) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride.

Molecular Properties

Compound Name4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
PubChem CID89123797
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
SMILESO=C(Cl)c1ccc(OCCCN2CCC3CC32)cc1
InChIInChI=1S/C15H18ClNO2/c16-15(18)11-2-4-13(5-3-11)19-9-1-7-17-8-6-12-10-14(12)17/h2-5,12,14H,1,6-10H2
InChIKeyYNWTXDVXQONCAQ-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dyclonine Hydrochloride
CID 68304
Propiophenone, 4'-isobutoxy-3-piperidino-, hydrochloride
CID 115931
Propipocaine hydrochloride
CID 70863
Cyclopropyl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 9838864
1-[4-[3-(2-Methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone
CID 49836075
2-Piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 49856842
1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-morpholin-4-ylethanone
CID 49857811
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-morpholin-4-ylethanone
CID 49857812
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperidine-4-carbonitrile
CID 49857997
2-(4,4-difluoropiperidin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49857998
1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 49858001
2-(3,3-difluoropiperidin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49858196

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride?
The IUPAC name of 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride (CID 89123797) is 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride.
What is the SMILES notation for 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride?
The canonical SMILES for 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride is O=C(Cl)c1ccc(OCCCN2CCC3CC32)cc1.
What is the InChIKey of 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride?
The InChIKey is YNWTXDVXQONCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-15(18)11-2-4-13(5-3-11)19-9-1-7-17-8-6-12-10-14(12)17/h2-5,12,14H,1,6-10H2.
What are the key properties of 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride?
4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride has a molecular weight of 279.77 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride is sourced from PubChem (CID 89123797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).