2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride

C25H27ClN2O — CID 17054412

IUPAC2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCc1ccc(COc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1.Cl
InChIInChI=1S/C25H26N2O.ClH/c1-19-6-8-21(9-7-19)18-28-23-12-10-20(11-13-23)16-26-15-14-22-17-27-25-5-3-2-4-24(22)25;/h2-13,17,26-27H,14-16,18H2,1H3;1H
InChIKeyWNSMFDWFTHKLEX-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.81
Rot. Bonds8

About 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride

2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (PubChem CID 17054412) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
PubChem CID17054412
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCc1ccc(COc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1.Cl
InChIInChI=1S/C25H26N2O.ClH/c1-19-6-8-21(9-7-19)18-28-23-12-10-20(11-13-23)16-26-15-14-22-17-27-25-5-3-2-4-24(22)25;/h2-13,17,26-27H,14-16,18H2,1H3;1H
InChIKeyWNSMFDWFTHKLEX-UHFFFAOYSA-N
XLogP5.81
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.81
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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Related Compounds

2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 17055251
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
CID 97070492
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
CID 75531299
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294280
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
6-N-[2-(1H-indol-3-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859174
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295450

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (CID 17054412) is 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is Cc1ccc(COc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1.Cl.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is WNSMFDWFTHKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O.ClH/c1-19-6-8-21(9-7-19)18-28-23-12-10-20(11-13-23)16-26-15-14-22-17-27-25-5-3-2-4-24(22)25;/h2-13,17,26-27H,14-16,18H2,1H3;1H.
What are the key properties of 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17054412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).