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

C16H22BrNO2 — CID 102897684

IUPAC4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCOc1cc(NCC2CCC3(CCCC3)O2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-19-15-10-12(4-5-14(15)17)18-11-13-6-9-16(20-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyGBWIEXVMKMITPA-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.36
Rot. Bonds4

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

4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 102897684) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID102897684
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCOc1cc(NCC2CCC3(CCCC3)O2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-19-15-10-12(4-5-14(15)17)18-11-13-6-9-16(20-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyGBWIEXVMKMITPA-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
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
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896607
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
CID 116521095
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 102897684) is 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is COc1cc(NCC2CCC3(CCCC3)O2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is GBWIEXVMKMITPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-19-15-10-12(4-5-14(15)17)18-11-13-6-9-16(20-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline has a molecular weight of 340.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 102897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).