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

C17H24BrNO — CID 107573556

IUPAC4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1cc(NCC2CCC3(CCCC3)O2)cc(C)c1Br
InChIInChI=1S/C17H24BrNO/c1-12-9-14(10-13(2)16(12)18)19-11-15-5-8-17(20-15)6-3-4-7-17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyVVHKDGOYDWIORR-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.97
Rot. Bonds3

About 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 107573556) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID107573556
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCc1cc(NCC2CCC3(CCCC3)O2)cc(C)c1Br
InChIInChI=1S/C17H24BrNO/c1-12-9-14(10-13(2)16(12)18)19-11-15-5-8-17(20-15)6-3-4-7-17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyVVHKDGOYDWIORR-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102897644
4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896607
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
4-bromo-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylaniline
CID 66817886
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 107573556) is 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is Cc1cc(NCC2CCC3(CCCC3)O2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is VVHKDGOYDWIORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-12-9-14(10-13(2)16(12)18)19-11-15-5-8-17(20-15)6-3-4-7-17/h9-10,15,19H,3-8,11H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline has a molecular weight of 338.29 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 107573556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).