N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine

C21H26N2O2 — CID 10664759

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine
SMILESc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-6-18(7-3-1)23-12-10-17(11-13-23)14-22-15-19-16-24-20-8-4-5-9-21(20)25-19/h1-9,17,19,22H,10-16H2
InChIKeyDXFCGSGBNDZTRJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.33
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine (PubChem CID 10664759) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine
PubChem CID10664759
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine
SMILESc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-6-18(7-3-1)23-12-10-17(11-13-23)14-22-15-19-16-24-20-8-4-5-9-21(20)25-19/h1-9,17,19,22H,10-16H2
InChIKeyDXFCGSGBNDZTRJ-UHFFFAOYSA-N
XLogP3.33
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine (CID 10664759) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine is c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine?
The InChIKey is DXFCGSGBNDZTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-6-18(7-3-1)23-12-10-17(11-13-23)14-22-15-19-16-24-20-8-4-5-9-21(20)25-19/h1-9,17,19,22H,10-16H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine has a molecular weight of 338.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylpiperidin-4-yl)methanamine is sourced from PubChem (CID 10664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).