2-[2-(3-bromoindol-1-yl)ethyl]aniline

C16H15BrN2 — CID 62803398

IUPAC2-[2-(3-bromoindol-1-yl)ethyl]aniline
SMILESNc1ccccc1CCn1cc(Br)c2ccccc21
InChIInChI=1S/C16H15BrN2/c17-14-11-19(16-8-4-2-6-13(14)16)10-9-12-5-1-3-7-15(12)18/h1-8,11H,9-10,18H2
InChIKeyLBHMJRNZQKHUSM-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.23
Rot. Bonds3

About 2-[2-(3-bromoindol-1-yl)ethyl]aniline

2-[2-(3-bromoindol-1-yl)ethyl]aniline (PubChem CID 62803398) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-(3-bromoindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(3-bromoindol-1-yl)ethyl]aniline
PubChem CID62803398
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name2-[2-(3-bromoindol-1-yl)ethyl]aniline
SMILESNc1ccccc1CCn1cc(Br)c2ccccc21
InChIInChI=1S/C16H15BrN2/c17-14-11-19(16-8-4-2-6-13(14)16)10-9-12-5-1-3-7-15(12)18/h1-8,11H,9-10,18H2
InChIKeyLBHMJRNZQKHUSM-UHFFFAOYSA-N
XLogP4.23
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromoindol-1-yl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tryptamine
CID 1150
5-Bromoindole
CID 24905
1-Methyl-1H-indole-3-ethylamine
CID 23492
Tryptaminium
CID 3985862
N,N-Dipropyltryptamine
CID 6091
5-Bromotryptamine
CID 77158
3-(1,2,3,6-Tetrahydropyridin-4-yl)-1H-indole
CID 2761023
1-Methylindole
CID 11781
2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
1-Phenyl-1H-indole
CID 182029
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
3-Bromoquinoline
CID 21413

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromoindol-1-yl)ethyl]aniline?
The IUPAC name of 2-[2-(3-bromoindol-1-yl)ethyl]aniline (CID 62803398) is 2-[2-(3-bromoindol-1-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(3-bromoindol-1-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(3-bromoindol-1-yl)ethyl]aniline is Nc1ccccc1CCn1cc(Br)c2ccccc21.
What is the InChIKey of 2-[2-(3-bromoindol-1-yl)ethyl]aniline?
The InChIKey is LBHMJRNZQKHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c17-14-11-19(16-8-4-2-6-13(14)16)10-9-12-5-1-3-7-15(12)18/h1-8,11H,9-10,18H2.
What are the key properties of 2-[2-(3-bromoindol-1-yl)ethyl]aniline?
2-[2-(3-bromoindol-1-yl)ethyl]aniline has a molecular weight of 315.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromoindol-1-yl)ethyl]aniline is sourced from PubChem (CID 62803398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).