2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

C16H21ClINO — CID 107606565

IUPAC2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1cc(I)ccc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21ClINO/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyUCFMIRMYOVAMIJ-UHFFFAOYSA-N
MW405.71 g/mol
LogP5.24
Rot. Bonds3

About 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 107606565) has the molecular formula C16H21ClINO and a molecular weight of 405.71 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID107606565
Molecular FormulaC16H21ClINO
Molecular Weight405.71 g/mol
Exact Mass405.04
IUPAC Name2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESClc1cc(I)ccc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21ClINO/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyUCFMIRMYOVAMIJ-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102897644
2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896673
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 107606565) is 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Clc1cc(I)ccc1NCC1CCC2(CCCCC2)O1.
What is the InChIKey of 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is UCFMIRMYOVAMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClINO/c17-14-10-12(18)4-5-15(14)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2.
What are the key properties of 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 405.71 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 107606565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).