3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

C16H22BrNO — CID 102896680

IUPAC3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESBrc1cccc(NCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C16H22BrNO/c17-13-5-4-6-14(11-13)18-12-15-7-10-16(19-15)8-2-1-3-9-16/h4-6,11,15,18H,1-3,7-10,12H2
InChIKeyNNYDZPLICSJMCF-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.74
Rot. Bonds3

About 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102896680) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102896680
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESBrc1cccc(NCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C16H22BrNO/c17-13-5-4-6-14(11-13)18-12-15-7-10-16(19-15)8-2-1-3-9-16/h4-6,11,15,18H,1-3,7-10,12H2
InChIKeyNNYDZPLICSJMCF-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
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
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
CID 102847090
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102896680) is 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Brc1cccc(NCC2CCC3(CCCCC3)O2)c1.
What is the InChIKey of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is NNYDZPLICSJMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-13-5-4-6-14(11-13)18-12-15-7-10-16(19-15)8-2-1-3-9-16/h4-6,11,15,18H,1-3,7-10,12H2.
What are the key properties of 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 324.26 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102896680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).