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

C16H16BrNO3 — CID 1119858

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15/h2-7,18H,8-10H2,1H3
InChIKeyHJOLRAKIAZNVHZ-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.48
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine (PubChem CID 1119858) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
PubChem CID1119858
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15/h2-7,18H,8-10H2,1H3
InChIKeyHJOLRAKIAZNVHZ-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 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine (CID 1119858) is 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine is COc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The InChIKey is HJOLRAKIAZNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15/h2-7,18H,8-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]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 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 1119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).