N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine

C15H15BrN2O3 — CID 60760753

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
SMILESCOc1cc(CNCc2cc(Br)c3c(c2)OCO3)ccn1
InChIInChI=1S/C15H15BrN2O3/c1-19-14-6-10(2-3-18-14)7-17-8-11-4-12(16)15-13(5-11)20-9-21-15/h2-6,17H,7-9H2,1H3
InChIKeyBPFRSGPWRCEEBJ-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.87
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine (PubChem CID 60760753) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
PubChem CID60760753
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
SMILESCOc1cc(CNCc2cc(Br)c3c(c2)OCO3)ccn1
InChIInChI=1S/C15H15BrN2O3/c1-19-14-6-10(2-3-18-14)7-17-8-11-4-12(16)15-13(5-11)20-9-21-15/h2-6,17H,7-9H2,1H3
InChIKeyBPFRSGPWRCEEBJ-UHFFFAOYSA-N
XLogP2.87
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(4,5-dibromofuran-2-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62989679
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732168
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332623

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine (CID 60760753) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine is COc1cc(CNCc2cc(Br)c3c(c2)OCO3)ccn1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The InChIKey is BPFRSGPWRCEEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-19-14-6-10(2-3-18-14)7-17-8-11-4-12(16)15-13(5-11)20-9-21-15/h2-6,17H,7-9H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine has a molecular weight of 351.20 g/mol, XLogP of 2.87, 5 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-methoxy-4-pyridinyl)methanamine is sourced from PubChem (CID 60760753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).