6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine

C14H19ClN2O — CID 116837716

IUPAC6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCN1CCC(C2COc3ccc(Cl)cc3N2)CC1
InChIInChI=1S/C14H19ClN2O/c1-17-6-4-10(5-7-17)13-9-18-14-3-2-11(15)8-12(14)16-13/h2-3,8,10,13,16H,4-7,9H2,1H3
InChIKeyAVXYJJSPWWKIFP-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.85
Rot. Bonds1

About 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine

6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837716) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837716
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCN1CCC(C2COc3ccc(Cl)cc3N2)CC1
InChIInChI=1S/C14H19ClN2O/c1-17-6-4-10(5-7-17)13-9-18-14-3-2-11(15)8-12(14)16-13/h2-3,8,10,13,16H,4-7,9H2,1H3
InChIKeyAVXYJJSPWWKIFP-UHFFFAOYSA-N
XLogP2.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116837716) is 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine is CN1CCC(C2COc3ccc(Cl)cc3N2)CC1.
What is the InChIKey of 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is AVXYJJSPWWKIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-17-6-4-10(5-7-17)13-9-18-14-3-2-11(15)8-12(14)16-13/h2-3,8,10,13,16H,4-7,9H2,1H3.
What are the key properties of 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine?
6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 266.77 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).