1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine

C17H23BrClNO — CID 105016652

IUPAC1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccc(Br)cc1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23BrClNO/c1-20-16(14-5-4-13(18)10-15(14)19)12-6-9-21-17(11-12)7-2-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3
InChIKeyBKQNJPAEMOEGTQ-UHFFFAOYSA-N
MW372.73 g/mol
LogP5.10
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine

1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine (PubChem CID 105016652) has the molecular formula C17H23BrClNO and a molecular weight of 372.73 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
PubChem CID105016652
Molecular FormulaC17H23BrClNO
Molecular Weight372.73 g/mol
Exact Mass371.07
IUPAC Name1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccc(Br)cc1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23BrClNO/c1-20-16(14-5-4-13(18)10-15(14)19)12-6-9-21-17(11-12)7-2-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3
InChIKeyBKQNJPAEMOEGTQ-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.73
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010358
1-(2,4-dichlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016815
1-(2-chlorophenyl)-N-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79908703
1-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 79909223
1-(2-chlorofuran-3-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 106692578
1-(3,4-dichlorophenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81491757
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
1-(2,5-dibromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017245
(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105012080
(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823158
1-(3-chloro-4-methylphenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010373
[(4-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]hydrazine
CID 105281074

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine (CID 105016652) is 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine is CNC(c1ccc(Br)cc1Cl)C1CCOC2(CCCC2)C1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is BKQNJPAEMOEGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClNO/c1-20-16(14-5-4-13(18)10-15(14)19)12-6-9-21-17(11-12)7-2-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine?
1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 372.73 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 105016652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).