N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine

C16H23ClN2O — CID 62803775

IUPACN-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine
SMILESCCCCOCCNCCn1cc(Cl)c2ccccc21
InChIInChI=1S/C16H23ClN2O/c1-2-3-11-20-12-9-18-8-10-19-13-15(17)14-6-4-5-7-16(14)19/h4-7,13,18H,2-3,8-12H2,1H3
InChIKeyIGMUBWVZWDTFHP-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.70
Rot. Bonds9

About N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine

N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine (PubChem CID 62803775) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine
PubChem CID62803775
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine
SMILESCCCCOCCNCCn1cc(Cl)c2ccccc21
InChIInChI=1S/C16H23ClN2O/c1-2-3-11-20-12-9-18-8-10-19-13-15(17)14-6-4-5-7-16(14)19/h4-7,13,18H,2-3,8-12H2,1H3
InChIKeyIGMUBWVZWDTFHP-UHFFFAOYSA-N
XLogP3.70
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.70
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 N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine?
The IUPAC name of N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine (CID 62803775) is N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine.
What is the SMILES notation for N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine?
The canonical SMILES for N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine is CCCCOCCNCCn1cc(Cl)c2ccccc21.
What is the InChIKey of N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine?
The InChIKey is IGMUBWVZWDTFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-2-3-11-20-12-9-18-8-10-19-13-15(17)14-6-4-5-7-16(14)19/h4-7,13,18H,2-3,8-12H2,1H3.
What are the key properties of N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine?
N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine has a molecular weight of 294.83 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-(3-chloroindol-1-yl)ethanamine is sourced from PubChem (CID 62803775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).