1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one

C19H22BrNO — CID 616972

IUPAC1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one
SMILESO=C1CC2(N1)C1CC3CC(C1)CC2(c1ccc(CBr)cc1)C3
InChIInChI=1S/C19H22BrNO/c20-11-12-1-3-15(4-2-12)18-8-13-5-14(9-18)7-16(6-13)19(18)10-17(22)21-19/h1-4,13-14,16H,5-11H2,(H,21,22)
InChIKeyPHGMVPRHLKCUHE-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.92
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one

1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one (PubChem CID 616972) has the molecular formula C19H22BrNO and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one
PubChem CID616972
Molecular FormulaC19H22BrNO
Molecular Weight360.30 g/mol
Exact Mass359.09
IUPAC Name1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one
SMILESO=C1CC2(N1)C1CC3CC(C1)CC2(c1ccc(CBr)cc1)C3
InChIInChI=1S/C19H22BrNO/c20-11-12-1-3-15(4-2-12)18-8-13-5-14(9-18)7-16(6-13)19(18)10-17(22)21-19/h1-4,13-14,16H,5-11H2,(H,21,22)
InChIKeyPHGMVPRHLKCUHE-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine
CID 154689710
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901
1-(bromomethyl)-4-(1-fluorocyclopropyl)benzene
CID 165403155
1-[4-(bromomethyl)phenyl]cyclopropan-1-ol
CID 131145025
1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol
CID 142022992
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
2-[4-(1-adamantyl)phenyl]ethanamine
CID 14194658
1-(bromomethyl)-4-(3,3-difluorocyclobutyl)benzene
CID 134163283
1-phenyl-2,2-bis(2-phenylethynyl)adamantane
CID 90848375
4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol
CID 19003876
2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid
CID 90933160
2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
CID 59337180

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one?
The IUPAC name of 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one (CID 616972) is 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one is O=C1CC2(N1)C1CC3CC(C1)CC2(c1ccc(CBr)cc1)C3.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one?
The InChIKey is PHGMVPRHLKCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO/c20-11-12-1-3-15(4-2-12)18-8-13-5-14(9-18)7-16(6-13)19(18)10-17(22)21-19/h1-4,13-14,16H,5-11H2,(H,21,22).
What are the key properties of 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one?
1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one has a molecular weight of 360.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]spiro[adamantane-2,4'-azetidine]-2'-one is sourced from PubChem (CID 616972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).