3-bromo-5-[(6-methylindol-1-yl)methyl]aniline

C16H15BrN2 — CID 103350079

IUPAC3-bromo-5-[(6-methylindol-1-yl)methyl]aniline
SMILESCc1ccc2ccn(Cc3cc(N)cc(Br)c3)c2c1
InChIInChI=1S/C16H15BrN2/c1-11-2-3-13-4-5-19(16(13)6-11)10-12-7-14(17)9-15(18)8-12/h2-9H,10,18H2,1H3
InChIKeyHRQLVSVAYUCJQG-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.34
Rot. Bonds2

About 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline

3-bromo-5-[(6-methylindol-1-yl)methyl]aniline (PubChem CID 103350079) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(6-methylindol-1-yl)methyl]aniline
PubChem CID103350079
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-5-[(6-methylindol-1-yl)methyl]aniline
SMILESCc1ccc2ccn(Cc3cc(N)cc(Br)c3)c2c1
InChIInChI=1S/C16H15BrN2/c1-11-2-3-13-4-5-19(16(13)6-11)10-12-7-14(17)9-15(18)8-12/h2-9H,10,18H2,1H3
InChIKeyHRQLVSVAYUCJQG-UHFFFAOYSA-N
XLogP4.34
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]indol-6-amine
CID 106863378
6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 116546655
6-bromo-1-[(2,5-dimethylphenyl)methyl]indole
CID 116621819
2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid
CID 105345354
6-bromo-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106869999
[2-fluoro-5-[(6-methylindol-1-yl)methyl]phenyl]methanamine
CID 107878759
1-(2-bromoethyl)-6-methylindole
CID 130577129
[1-[(4-methylphenyl)methyl]indol-6-yl]methanol
CID 28886893
6-fluoro-1-[(4-methylphenyl)methyl]indole
CID 22256864
5-[(3-amino-5-bromophenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 103350211
4-[(6-methylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63885355
3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline (CID 103350079) is 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline is Cc1ccc2ccn(Cc3cc(N)cc(Br)c3)c2c1.
What is the InChIKey of 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline?
The InChIKey is HRQLVSVAYUCJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-2-3-13-4-5-19(16(13)6-11)10-12-7-14(17)9-15(18)8-12/h2-9H,10,18H2,1H3.
What are the key properties of 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline?
3-bromo-5-[(6-methylindol-1-yl)methyl]aniline has a molecular weight of 315.21 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(6-methylindol-1-yl)methyl]aniline is sourced from PubChem (CID 103350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).