3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline

C12H15ClINO — CID 166607236

IUPAC3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
SMILESClc1cc(NCC2CCOCC2)ccc1I
InChIInChI=1S/C12H15ClINO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyKXCRGGBPKUGILO-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.78
Rot. Bonds3

About 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline

3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline (PubChem CID 166607236) has the molecular formula C12H15ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
PubChem CID166607236
Molecular FormulaC12H15ClINO
Molecular Weight351.62 g/mol
Exact Mass350.99
IUPAC Name3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
SMILESClc1cc(NCC2CCOCC2)ccc1I
InChIInChI=1S/C12H15ClINO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyKXCRGGBPKUGILO-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline (CID 166607236) is 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline is Clc1cc(NCC2CCOCC2)ccc1I.
What is the InChIKey of 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline?
The InChIKey is KXCRGGBPKUGILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c13-11-7-10(1-2-12(11)14)15-8-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline?
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline has a molecular weight of 351.62 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 166607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).