2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride

C19H22BrClN2O — CID 122187867

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CNCCc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl
InChIInChI=1S/C19H21BrN2O.ClH/c1-13-17(18-11-15(20)5-8-19(18)22-13)9-10-21-12-14-3-6-16(23-2)7-4-14;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
InChIKeyTYZSKHAREJOBRJ-UHFFFAOYSA-N
MW409.76 g/mol
LogP5.00
Rot. Bonds6

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride

2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride (PubChem CID 122187867) has the molecular formula C19H22BrClN2O and a molecular weight of 409.76 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
PubChem CID122187867
Molecular FormulaC19H22BrClN2O
Molecular Weight409.76 g/mol
Exact Mass408.06
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CNCCc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl
InChIInChI=1S/C19H21BrN2O.ClH/c1-13-17(18-11-15(20)5-8-19(18)22-13)9-10-21-12-14-3-6-16(23-2)7-4-14;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
InChIKeyTYZSKHAREJOBRJ-UHFFFAOYSA-N
XLogP5.00
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.76
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Harmaline
CID 3564
2-(4-methoxyphenyl)-1H-indole
CID 231244
5-methoxy-2-phenyl-N,N-dimethyltryptamine
CID 6918515
Harmaline Hydrochloride Dihydrate
CID 2723643
5-MeO-NBpBrT
CID 5124753
2-[5-(Benzyloxy)-2-methyl-1H-indol-3-YL]ethanamine hydrochloride
CID 16495307
Indoxole
CID 21129
2-Bromomelatonin
CID 126731
5-methoxy-2-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 15619873
2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
CID 3124849
4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
CID 11744418
1-(3-Methoxybenzyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 424430

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride (CID 122187867) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride is COc1ccc(CNCCc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?
The InChIKey is TYZSKHAREJOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O.ClH/c1-13-17(18-11-15(20)5-8-19(18)22-13)9-10-21-12-14-3-6-16(23-2)7-4-14;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride has a molecular weight of 409.76 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 122187867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).