N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine

C23H21NO2 — CID 175960804

IUPACN,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine
SMILESCC1=C(N(Cc2ccccc2)Cc2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C23H21NO2/c1-18-23(26-22-15-9-8-14-21(22)25-18)24(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChIKeyMRQNFRVMOPCGCN-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.35
Rot. Bonds5

About N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine

N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine (PubChem CID 175960804) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine.

Molecular Properties

Compound NameN,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine
PubChem CID175960804
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC NameN,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine
SMILESCC1=C(N(Cc2ccccc2)Cc2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C23H21NO2/c1-18-23(26-22-15-9-8-14-21(22)25-18)24(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChIKeyMRQNFRVMOPCGCN-UHFFFAOYSA-N
XLogP5.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine?
The IUPAC name of N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine (CID 175960804) is N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine.
What is the SMILES notation for N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine?
The canonical SMILES for N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine is CC1=C(N(Cc2ccccc2)Cc2ccccc2)Oc2ccccc2O1.
What is the InChIKey of N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine?
The InChIKey is MRQNFRVMOPCGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-18-23(26-22-15-9-8-14-21(22)25-18)24(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3.
What are the key properties of N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine?
N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine has a molecular weight of 343.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-methyl-1,4-benzodioxin-3-amine is sourced from PubChem (CID 175960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).