3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline

C17H19ClN2O2 — CID 177179180

IUPAC3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline
SMILESNc1ccc(OCc2ccc(C3CCOCC3)nc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c18-15-9-14(19)2-4-17(15)22-11-12-1-3-16(20-10-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8,11,19H2
InChIKeyGZMLPFJXDTWMCN-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.79
Rot. Bonds4

About 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline

3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline (PubChem CID 177179180) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline
PubChem CID177179180
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline
SMILESNc1ccc(OCc2ccc(C3CCOCC3)nc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c18-15-9-14(19)2-4-17(15)22-11-12-1-3-16(20-10-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8,11,19H2
InChIKeyGZMLPFJXDTWMCN-UHFFFAOYSA-N
XLogP3.79
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline?
The IUPAC name of 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline (CID 177179180) is 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline.
What is the SMILES notation for 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline?
The canonical SMILES for 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline is Nc1ccc(OCc2ccc(C3CCOCC3)nc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline?
The InChIKey is GZMLPFJXDTWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-15-9-14(19)2-4-17(15)22-11-12-1-3-16(20-10-12)13-5-7-21-8-6-13/h1-4,9-10,13H,5-8,11,19H2.
What are the key properties of 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline?
3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline has a molecular weight of 318.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]aniline is sourced from PubChem (CID 177179180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).