3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine

C14H19N3O — CID 82368208

IUPAC3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine
SMILESCC1CCCN(C2=Nc3ccc(N)cc3OC2)C1
InChIInChI=1S/C14H19N3O/c1-10-3-2-6-17(8-10)14-9-18-13-7-11(15)4-5-12(13)16-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyBXFIMCALSYFTJO-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.42
Rot. Bonds

About 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine

3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine (PubChem CID 82368208) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine
PubChem CID82368208
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine
SMILESCC1CCCN(C2=Nc3ccc(N)cc3OC2)C1
InChIInChI=1S/C14H19N3O/c1-10-3-2-6-17(8-10)14-9-18-13-7-11(15)4-5-12(13)16-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyBXFIMCALSYFTJO-UHFFFAOYSA-N
XLogP2.42
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.42
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-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine (CID 82368208) is 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine is CC1CCCN(C2=Nc3ccc(N)cc3OC2)C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine?
The InChIKey is BXFIMCALSYFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-3-2-6-17(8-10)14-9-18-13-7-11(15)4-5-12(13)16-14/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine?
3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine has a molecular weight of 245.33 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-2H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 82368208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).