N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline

C18H19ClINO2 — CID 22137418

IUPACN-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline
SMILESClc1cc(OC2CCCCO2)ccc1CNc1ccc(I)cc1
InChIInChI=1S/C18H19ClINO2/c19-17-11-16(23-18-3-1-2-10-22-18)9-4-13(17)12-21-15-7-5-14(20)6-8-15/h4-9,11,18,21H,1-3,10,12H2
InChIKeyUFGYVECVPUENBI-UHFFFAOYSA-N
MW443.71 g/mol
LogP5.46
Rot. Bonds5

About N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline

N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline (PubChem CID 22137418) has the molecular formula C18H19ClINO2 and a molecular weight of 443.71 g/mol. Its IUPAC name is N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline
PubChem CID22137418
Molecular FormulaC18H19ClINO2
Molecular Weight443.71 g/mol
Exact Mass443.01
IUPAC NameN-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline
SMILESClc1cc(OC2CCCCO2)ccc1CNc1ccc(I)cc1
InChIInChI=1S/C18H19ClINO2/c19-17-11-16(23-18-3-1-2-10-22-18)9-4-13(17)12-21-15-7-5-14(20)6-8-15/h4-9,11,18,21H,1-3,10,12H2
InChIKeyUFGYVECVPUENBI-UHFFFAOYSA-N
XLogP5.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline?
The IUPAC name of N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline (CID 22137418) is N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline.
What is the SMILES notation for N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline?
The canonical SMILES for N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline is Clc1cc(OC2CCCCO2)ccc1CNc1ccc(I)cc1.
What is the InChIKey of N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline?
The InChIKey is UFGYVECVPUENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClINO2/c19-17-11-16(23-18-3-1-2-10-22-18)9-4-13(17)12-21-15-7-5-14(20)6-8-15/h4-9,11,18,21H,1-3,10,12H2.
What are the key properties of N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline?
N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline has a molecular weight of 443.71 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline is sourced from PubChem (CID 22137418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).