1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine

C21H21N3O2 — CID 23766878

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2cccnc2)Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O2/c1-3-18(12-22-7-1)15-24(16-19-4-2-8-23-13-19)14-17-5-6-20-21(11-17)26-10-9-25-20/h1-8,11-13H,9-10,14-16H2
InChIKeyMXWCHSKFGXEFAL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.45
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine (PubChem CID 23766878) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
PubChem CID23766878
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2cccnc2)Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O2/c1-3-18(12-22-7-1)15-24(16-19-4-2-8-23-13-19)14-17-5-6-20-21(11-17)26-10-9-25-20/h1-8,11-13H,9-10,14-16H2
InChIKeyMXWCHSKFGXEFAL-UHFFFAOYSA-N
XLogP3.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
1-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46966464
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 110426389
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47006481
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-3-ylpent-1-en-3-ol
CID 22132429
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
CID 50970555

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine (CID 23766878) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine is c1cncc(CN(Cc2cccnc2)Cc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine?
The InChIKey is MXWCHSKFGXEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-18(12-22-7-1)15-24(16-19-4-2-8-23-13-19)14-17-5-6-20-21(11-17)26-10-9-25-20/h1-8,11-13H,9-10,14-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine has a molecular weight of 347.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 23766878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).