2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine

C18H18Cl2N2O — CID 10545712

IUPAC2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIInChI=1S/C18H18Cl2N2O/c1-12-2-4-13(5-3-12)10-21-8-9-23-16-7-6-14(19)18-17(16)15(20)11-22-18/h2-7,11,21-22H,8-10H2,1H3
InChIKeyOZFZOGQDXIUBPZ-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.95
Rot. Bonds6

About 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine

2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine (PubChem CID 10545712) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine
PubChem CID10545712
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIInChI=1S/C18H18Cl2N2O/c1-12-2-4-13(5-3-12)10-21-8-9-23-16-7-6-14(19)18-17(16)15(20)11-22-18/h2-7,11,21-22H,8-10H2,1H3
InChIKeyOZFZOGQDXIUBPZ-UHFFFAOYSA-N
XLogP4.95
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine (CID 10545712) is 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine is Cc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1.
What is the InChIKey of 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine?
The InChIKey is OZFZOGQDXIUBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-12-2-4-13(5-3-12)10-21-8-9-23-16-7-6-14(19)18-17(16)15(20)11-22-18/h2-7,11,21-22H,8-10H2,1H3.
What are the key properties of 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine?
2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine has a molecular weight of 349.26 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dichloro-1H-indol-4-yl)oxy]-N-[(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 10545712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).