(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

C16H21BrClNO — CID 105016683

IUPAC(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1cc(Br)ccc1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21BrClNO/c17-12-3-4-14(18)13(9-12)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11,15H,1-2,5-8,10,19H2
InChIKeyJUPKKHDZUQXQPE-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.84
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine

(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (PubChem CID 105016683) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
PubChem CID105016683
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESNC(c1cc(Br)ccc1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H21BrClNO/c17-12-3-4-14(18)13(9-12)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11,15H,1-2,5-8,10,19H2
InChIKeyJUPKKHDZUQXQPE-UHFFFAOYSA-N
XLogP4.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105012080
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010358
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016281
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016808
(5-bromo-2-chlorophenyl)-cyclobutylmethanamine
CID 112631034
1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016652
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine (CID 105016683) is (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is NC(c1cc(Br)ccc1Cl)C1CCOC2(CCCC2)C1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is JUPKKHDZUQXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c17-12-3-4-14(18)13(9-12)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11,15H,1-2,5-8,10,19H2.
What are the key properties of (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine?
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 358.71 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 105016683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).