4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

C22H28N2O — CID 3902538

IUPAC4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccccc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN
InChIInChI=1S/C22H28N2O/c1-4-25-20-11-6-5-10-19(20)22-17(9-7-8-14-23)18-13-12-15(2)16(3)21(18)24-22/h5-6,10-13,24H,4,7-9,14,23H2,1-3H3
InChIKeyRNLVVGYUBNDZNR-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.13
Rot. Bonds7

About 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3902538) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID3902538
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccccc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN
InChIInChI=1S/C22H28N2O/c1-4-25-20-11-6-5-10-19(20)22-17(9-7-8-14-23)18-13-12-15(2)16(3)21(18)24-22/h5-6,10-13,24H,4,7-9,14,23H2,1-3H3
InChIKeyRNLVVGYUBNDZNR-UHFFFAOYSA-N
XLogP5.13
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.13
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 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 3902538) is 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is CCOc1ccccc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN.
What is the InChIKey of 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is RNLVVGYUBNDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-4-25-20-11-6-5-10-19(20)22-17(9-7-8-14-23)18-13-12-15(2)16(3)21(18)24-22/h5-6,10-13,24H,4,7-9,14,23H2,1-3H3.
What are the key properties of 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 336.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3902538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).