N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine

C16H22BrNO — CID 79903117

IUPACN-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCc1ccc(NC2CCOC3(CCCC3)C2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-14-6-9-19-16(11-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3
InChIKeyXBMNQTVRANGRPV-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.66
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine

N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine (PubChem CID 79903117) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
PubChem CID79903117
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCc1ccc(NC2CCOC3(CCCC3)C2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-14-6-9-19-16(11-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3
InChIKeyXBMNQTVRANGRPV-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921
3-bromo-N-(3,3-dimethylcyclopentyl)-4-methylaniline
CID 80706050
4-N,4-N-dimethyl-1-N-(6-oxaspiro[4.5]decan-9-yl)benzene-1,4-diamine
CID 79895626
N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898004
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400
N-(2,4-dimethylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898292
N-(5-fluoro-2-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898100
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
4-N,4-N-dimethyl-1-N-(5-oxaspiro[3.5]nonan-8-yl)benzene-1,4-diamine
CID 79895553
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine (CID 79903117) is N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine is Cc1ccc(NC2CCOC3(CCCC3)C2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine?
The InChIKey is XBMNQTVRANGRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-14-6-9-19-16(11-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3.
What are the key properties of N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine?
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine has a molecular weight of 324.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79903117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).