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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Related Compounds

Eltoprazine
CID 65853
Eltoprazine hydrochloride
CID 3025067
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-(4-phenyl-butyl)-piperazine; hydrochloride
CID 10405775
1-(2-Cyclohexyl-ethyl)-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine; hydrochloride
CID 10471851
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-methoxy-phenyl)-urea
CID 10741057
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-hydroxy-phenyl)-urea
CID 10787782
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-urea
CID 10834528
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride
CID 45261096
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2-phenoxyethyl)piperazine;hydrochloride
CID 45261110
1-(2-Cyclohexylethyl)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine;hydrochloride
CID 45261126
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4791664
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
CID 4838964

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).