2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone

C14H16ClNO — CID 54980829

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone
SMILESO=C(c1cccc(CCl)c1)N1CC2CCC1C2
InChIInChI=1S/C14H16ClNO/c15-8-10-2-1-3-12(6-10)14(17)16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2
InChIKeyXKDTWMJLUUDWDR-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.05
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone (PubChem CID 54980829) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone
PubChem CID54980829
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone
SMILESO=C(c1cccc(CCl)c1)N1CC2CCC1C2
InChIInChI=1S/C14H16ClNO/c15-8-10-2-1-3-12(6-10)14(17)16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2
InChIKeyXKDTWMJLUUDWDR-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)phenyl]methoxy]benzamide
CID 48500164
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107025937
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
CID 45172491
2-azabicyclo[2.2.1]heptan-2-yl-[3-(1,3-thiazol-2-yloxy)phenyl]methanone
CID 71875080
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 98470572
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886997
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
2-azabicyclo[2.2.1]heptan-2-yl-(4-hydrazinylphenyl)methanone
CID 62248377

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone (CID 54980829) is 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone is O=C(c1cccc(CCl)c1)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone?
The InChIKey is XKDTWMJLUUDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-8-10-2-1-3-12(6-10)14(17)16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone has a molecular weight of 249.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone is sourced from PubChem (CID 54980829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).