N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride

C23H29ClN2O — CID 26376

IUPACN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20;/h6-16H,4-5,17-18H2,1-3H3;1H
InChIKeyJTOGCNWNXIHUHX-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.60
Rot. Bonds8

About N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride

N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride (PubChem CID 26376) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride
PubChem CID26376
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC NameN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1.Cl
InChIInChI=1S/C23H28N2O.ClH/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20;/h6-16H,4-5,17-18H2,1-3H3;1H
InChIKeyJTOGCNWNXIHUHX-UHFFFAOYSA-N
XLogP5.60
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride (CID 26376) is N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride is CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1.Cl.
What is the InChIKey of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride?
The InChIKey is JTOGCNWNXIHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O.ClH/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20;/h6-16H,4-5,17-18H2,1-3H3;1H.
What are the key properties of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride?
N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride is sourced from PubChem (CID 26376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).