2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline

C16H15BrN2O — CID 115557310

IUPAC2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
SMILESCOc1ccc2c(ccn2Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C16H15BrN2O/c1-20-13-3-5-16-12(9-13)6-7-19(16)10-11-2-4-14(17)15(18)8-11/h2-9H,10,18H2,1H3
InChIKeyAWEJBHYMYWECCZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.04
Rot. Bonds3

About 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline

2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline (PubChem CID 115557310) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
PubChem CID115557310
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
SMILESCOc1ccc2c(ccn2Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C16H15BrN2O/c1-20-13-3-5-16-12(9-13)6-7-19(16)10-11-2-4-14(17)15(18)8-11/h2-9H,10,18H2,1H3
InChIKeyAWEJBHYMYWECCZ-UHFFFAOYSA-N
XLogP4.04
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[(5-fluoroindol-1-yl)methyl]aniline
CID 115557370
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594
1-[(2-bromo-5-methoxyphenyl)methyl]-5-methylindole
CID 116622881
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]indole
CID 116619613
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864
5-fluoro-2-[(5-methoxyindol-1-yl)methyl]aniline
CID 64768625
5-methoxy-1-[(5-methyl-3-pyridinyl)methyl]indole
CID 102879209
5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 116619663
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
[2-[(5-methoxyindol-1-yl)methyl]phenyl]methanamine
CID 43329869
5-[(5-methoxyindol-1-yl)methyl]-1,2-oxazole
CID 116619426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline (CID 115557310) is 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline is COc1ccc2c(ccn2Cc2ccc(Br)c(N)c2)c1.
What is the InChIKey of 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline?
The InChIKey is AWEJBHYMYWECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-13-3-5-16-12(9-13)6-7-19(16)10-11-2-4-14(17)15(18)8-11/h2-9H,10,18H2,1H3.
What are the key properties of 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline?
2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline has a molecular weight of 331.21 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline is sourced from PubChem (CID 115557310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).