3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

C16H22BrNO — CID 107583161

IUPAC3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1cc(Br)cc(NCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C16H22BrNO/c1-12-8-13(17)10-14(9-12)18-11-15-4-7-16(19-15)5-2-3-6-16/h8-10,15,18H,2-7,11H2,1H3
InChIKeyWFINNRKYJVXBTD-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.66
Rot. Bonds3

About 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 107583161) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID107583161
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1cc(Br)cc(NCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C16H22BrNO/c1-12-8-13(17)10-14(9-12)18-11-15-4-7-16(19-15)5-2-3-6-16/h8-10,15,18H,2-7,11H2,1H3
InChIKeyWFINNRKYJVXBTD-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 107583161) is 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is Cc1cc(Br)cc(NCC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is WFINNRKYJVXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-8-13(17)10-14(9-12)18-11-15-4-7-16(19-15)5-2-3-6-16/h8-10,15,18H,2-7,11H2,1H3.
What are the key properties of 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline has a molecular weight of 324.26 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 107583161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).