N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C25H25BrN2O — CID 17055251

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H25BrN2O/c1-18-6-8-19(9-7-18)17-29-25-11-10-22(26)14-21(25)15-27-13-12-20-16-28-24-5-3-2-4-23(20)24/h2-11,14,16,27-28H,12-13,15,17H2,1H3
InChIKeyWAUVQMPCSNZGMO-UHFFFAOYSA-N
MW449.39 g/mol
LogP6.15
Rot. Bonds8

About N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 17055251) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID17055251
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H25BrN2O/c1-18-6-8-19(9-7-18)17-29-25-11-10-22(26)14-21(25)15-27-13-12-20-16-28-24-5-3-2-4-23(20)24/h2-11,14,16,27-28H,12-13,15,17H2,1H3
InChIKeyWAUVQMPCSNZGMO-UHFFFAOYSA-N
XLogP6.15
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.15
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

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295064
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295450
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66530752
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294280
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536052
(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51993692
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 17055251) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine is Cc1ccc(COc2ccc(Br)cc2CNCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is WAUVQMPCSNZGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O/c1-18-6-8-19(9-7-18)17-29-25-11-10-22(26)14-21(25)15-27-13-12-20-16-28-24-5-3-2-4-23(20)24/h2-11,14,16,27-28H,12-13,15,17H2,1H3.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 449.39 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 17055251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).