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

C16H22ClNO2 — CID 102896125

IUPAC3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
SMILESNc1ccc(OCC2CCC3(CCCCC3)O2)c(Cl)c1
InChIInChI=1S/C16H22ClNO2/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyNWJSFWDYIFLHPR-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.18
Rot. Bonds3

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

3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline (PubChem CID 102896125) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
PubChem CID102896125
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
SMILESNc1ccc(OCC2CCC3(CCCCC3)O2)c(Cl)c1
InChIInChI=1S/C16H22ClNO2/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyNWJSFWDYIFLHPR-UHFFFAOYSA-N
XLogP4.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.18
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-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
2-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898767
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate
CID 102899775
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
5-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896116
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896135
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The IUPAC name of 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline (CID 102896125) is 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline.
What is the SMILES notation for 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The canonical SMILES for 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline is Nc1ccc(OCC2CCC3(CCCCC3)O2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
The InChIKey is NWJSFWDYIFLHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2.
What are the key properties of 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline?
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline has a molecular weight of 295.81 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline is sourced from PubChem (CID 102896125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).