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

C18H19BrN2O — CID 5124753

IUPACN-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
SMILESCOc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1
InChIInChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3
InChIKeyXHLOUFPZLUULGI-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.27
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine (PubChem CID 5124753) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
PubChem CID5124753
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC NameN-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
SMILESCOc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1
InChIInChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3
InChIKeyXHLOUFPZLUULGI-UHFFFAOYSA-N
XLogP4.27
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine (CID 5124753) is N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine is COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine?
The InChIKey is XHLOUFPZLUULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine?
N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine has a molecular weight of 359.27 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 5124753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).