2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine

C16H16ClNO2 — CID 2168869

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine
SMILESClc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16ClNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2
InChIKeyFMWBDSKWIPTIFS-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.40
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine (PubChem CID 2168869) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine
PubChem CID2168869
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine
SMILESClc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16ClNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2
InChIKeyFMWBDSKWIPTIFS-UHFFFAOYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.40
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-[(4-chlorophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine (CID 2168869) is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine is Clc1ccc(CNCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
The InChIKey is FMWBDSKWIPTIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]ethanamine has a molecular weight of 289.76 g/mol, XLogP of 3.40, 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-[(4-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 2168869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).