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

C16H16BrNO3 — CID 30610466

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16BrNO3/c1-19-13-4-2-11(3-5-13)8-18-9-12-6-14(17)16-15(7-12)20-10-21-16/h2-7,18H,8-10H2,1H3
InChIKeyFQAFNWPFGQVQLJ-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.48
Rot. Bonds5

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 30610466) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID30610466
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16BrNO3/c1-19-13-4-2-11(3-5-13)8-18-9-12-6-14(17)16-15(7-12)20-10-21-16/h2-7,18H,8-10H2,1H3
InChIKeyFQAFNWPFGQVQLJ-UHFFFAOYSA-N
XLogP3.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine (CID 30610466) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is FQAFNWPFGQVQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-13-4-2-11(3-5-13)8-18-9-12-6-14(17)16-15(7-12)20-10-21-16/h2-7,18H,8-10H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 350.21 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 30610466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).