2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

C16H21Cl2NO — CID 102896565

IUPAC2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C16H21Cl2NO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyALSOQYDSAGEEDY-UHFFFAOYSA-N
MW314.26 g/mol
LogP5.29
Rot. Bonds3

About 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102896565) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102896565
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C16H21Cl2NO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyALSOQYDSAGEEDY-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
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-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506
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
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
2-ethoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896587
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102896565) is 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Clc1ccc(Cl)c(NCC2CCC3(CCCCC3)O2)c1.
What is the InChIKey of 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is ALSOQYDSAGEEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2.
What are the key properties of 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 314.26 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102896565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).