3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

C16H22BrNO — CID 102897283

IUPAC3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1ccc(NCC2CCC3(CCCC3)O2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3
InChIKeyHCYJNTIDVSQHLF-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.66
Rot. Bonds3

About 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 102897283) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID102897283
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1ccc(NCC2CCC3(CCCC3)O2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3
InChIKeyHCYJNTIDVSQHLF-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-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 102897283) is 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is Cc1ccc(NCC2CCC3(CCCC3)O2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is HCYJNTIDVSQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-4-5-13(10-15(12)17)18-11-14-6-9-16(19-14)7-2-3-8-16/h4-5,10,14,18H,2-3,6-9,11H2,1H3.
What are the key properties of 3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
3-bromo-4-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-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 102897283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).