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

C17H24BrNO — CID 102897644

IUPAC2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESCc1cccc(NCC2CCC3(CCCCC3)O2)c1Br
InChIInChI=1S/C17H24BrNO/c1-13-6-5-7-15(16(13)18)19-12-14-8-11-17(20-14)9-3-2-4-10-17/h5-7,14,19H,2-4,8-12H2,1H3
InChIKeyIFBLTMNUAMCXIC-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.05
Rot. Bonds3

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

2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102897644) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102897644
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESCc1cccc(NCC2CCC3(CCCCC3)O2)c1Br
InChIInChI=1S/C17H24BrNO/c1-13-6-5-7-15(16(13)18)19-12-14-8-11-17(20-14)9-3-2-4-10-17/h5-7,14,19H,2-4,8-12H2,1H3
InChIKeyIFBLTMNUAMCXIC-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2-ethoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896587
3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896673
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102897644) is 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Cc1cccc(NCC2CCC3(CCCCC3)O2)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is IFBLTMNUAMCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-13-6-5-7-15(16(13)18)19-12-14-8-11-17(20-14)9-3-2-4-10-17/h5-7,14,19H,2-4,8-12H2,1H3.
What are the key properties of 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 338.29 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102897644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).