3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline

C17H25NO2 — CID 102896191

IUPAC3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
SMILESCc1cc(N)ccc1OCC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H25NO2/c1-13-11-14(18)5-6-16(13)19-12-15-7-10-17(20-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3
InChIKeyBXFFLBXFXHLMQM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.84
Rot. Bonds3

About 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline

3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline (PubChem CID 102896191) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
PubChem CID102896191
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
SMILESCc1cc(N)ccc1OCC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H25NO2/c1-13-11-14(18)5-6-16(13)19-12-15-7-10-17(20-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3
InChIKeyBXFFLBXFXHLMQM-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
5-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896116
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
4-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896203
[6-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethoxy)-2-pyridinyl]methanol
CID 102898657
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The IUPAC name of 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline (CID 102896191) is 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline.
What is the SMILES notation for 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The canonical SMILES for 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline is Cc1cc(N)ccc1OCC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The InChIKey is BXFFLBXFXHLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-11-14(18)5-6-16(13)19-12-15-7-10-17(20-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12,18H2,1H3.
What are the key properties of 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline has a molecular weight of 275.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline is sourced from PubChem (CID 102896191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).