2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine

C16H16BrNO2 — CID 2053263

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine
SMILESBrc1cccc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2
InChIKeyKFXVVVPGODJCSG-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.51
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine (PubChem CID 2053263) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine
PubChem CID2053263
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine
SMILESBrc1cccc(CNCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2
InChIKeyKFXVVVPGODJCSG-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine (CID 2053263) is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine is Brc1cccc(CNCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine?
The InChIKey is KFXVVVPGODJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine has a molecular weight of 334.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine is sourced from PubChem (CID 2053263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).