3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline

C16H15BrN2 — CID 107582123

IUPAC3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H15BrN2/c1-11-6-13(17)8-14(7-11)18-9-12-10-19-16-5-3-2-4-15(12)16/h2-8,10,18-19H,9H2,1H3
InChIKeyBFILMXHBXJAINK-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.85
Rot. Bonds3

About 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline

3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline (PubChem CID 107582123) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
PubChem CID107582123
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H15BrN2/c1-11-6-13(17)8-14(7-11)18-9-12-10-19-16-5-3-2-4-15(12)16/h2-8,10,18-19H,9H2,1H3
InChIKeyBFILMXHBXJAINK-UHFFFAOYSA-N
XLogP4.85
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
4-bromo-2-N-(1H-indol-3-ylmethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 60681484
N-(3-bromo-5-methylphenyl)-1H-indole-3-carboxamide
CID 84543848
2-(4-bromophenyl)-N-(1H-indol-3-ylmethyl)propan-2-amine
CID 62330459
4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
CID 79754427
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
CID 60980784
4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
3-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 107582067
3-(1H-indol-3-ylmethylamino)-N-methylbenzamide
CID 60681537
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylaniline
CID 78968568
3-(1H-indol-3-ylmethylamino)benzamide
CID 60680190
N-(1H-indol-3-ylmethyl)-4-propoxyaniline
CID 62327281

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline?
The IUPAC name of 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline (CID 107582123) is 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline.
What is the SMILES notation for 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline?
The canonical SMILES for 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline is Cc1cc(Br)cc(NCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline?
The InChIKey is BFILMXHBXJAINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-6-13(17)8-14(7-11)18-9-12-10-19-16-5-3-2-4-15(12)16/h2-8,10,18-19H,9H2,1H3.
What are the key properties of 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline?
3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline has a molecular weight of 315.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline is sourced from PubChem (CID 107582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).