3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone

C18H24BrNO — CID 102851630

IUPAC3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
SMILESO=C(c1ccc(CBr)cc1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H24BrNO/c19-14-15-4-6-16(7-5-15)17(21)20-12-10-18(11-13-20)8-2-1-3-9-18/h4-7H,1-3,8-14H2
InChIKeyRJXUJHHNBAIJNU-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.77
Rot. Bonds2

About 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone

3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone (PubChem CID 102851630) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone.

Molecular Properties

Compound Name3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
PubChem CID102851630
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
SMILESO=C(c1ccc(CBr)cc1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H24BrNO/c19-14-15-4-6-16(7-5-15)17(21)20-12-10-18(11-13-20)8-2-1-3-9-18/h4-7H,1-3,8-14H2
InChIKeyRJXUJHHNBAIJNU-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.77
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

8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 102851649
[4-(aminomethyl)phenyl]-(2-azaspiro[4.5]decan-2-yl)methanone
CID 119335964
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
[3-(aminomethyl)phenyl]-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936686
3-azaspiro[5.5]undecan-3-yl-(6-fluoro-3-pyridinyl)methanone
CID 63978997
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868

Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone?
The IUPAC name of 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone (CID 102851630) is 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone.
What is the SMILES notation for 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone?
The canonical SMILES for 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone is O=C(c1ccc(CBr)cc1)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone?
The InChIKey is RJXUJHHNBAIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c19-14-15-4-6-16(7-5-15)17(21)20-12-10-18(11-13-20)8-2-1-3-9-18/h4-7H,1-3,8-14H2.
What are the key properties of 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone?
3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone has a molecular weight of 350.30 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone is sourced from PubChem (CID 102851630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).