N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine

C20H23BrN2O3 — CID 27657152

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
SMILESBrc1cc(CNCc2ccccc2CN2CCOCC2)cc2c1OCO2
InChIInChI=1S/C20H23BrN2O3/c21-18-9-15(10-19-20(18)26-14-25-19)11-22-12-16-3-1-2-4-17(16)13-23-5-7-24-8-6-23/h1-4,9-10,22H,5-8,11-14H2
InChIKeyZHELQCFLLIIQPC-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.30
Rot. Bonds6

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine (PubChem CID 27657152) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
PubChem CID27657152
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
SMILESBrc1cc(CNCc2ccccc2CN2CCOCC2)cc2c1OCO2
InChIInChI=1S/C20H23BrN2O3/c21-18-9-15(10-19-20(18)26-14-25-19)11-22-12-16-3-1-2-4-17(16)13-23-5-7-24-8-6-23/h1-4,9-10,22H,5-8,11-14H2
InChIKeyZHELQCFLLIIQPC-UHFFFAOYSA-N
XLogP3.30
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine (CID 27657152) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine is Brc1cc(CNCc2ccccc2CN2CCOCC2)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?
The InChIKey is ZHELQCFLLIIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c21-18-9-15(10-19-20(18)26-14-25-19)11-22-12-16-3-1-2-4-17(16)13-23-5-7-24-8-6-23/h1-4,9-10,22H,5-8,11-14H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine has a molecular weight of 419.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 27657152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).