4-[2-(3-bromoindol-1-yl)ethyl]aniline

C16H15BrN2 — CID 62805730

IUPAC4-[2-(3-bromoindol-1-yl)ethyl]aniline
SMILESNc1ccc(CCn2cc(Br)c3ccccc32)cc1
InChIInChI=1S/C16H15BrN2/c17-15-11-19(16-4-2-1-3-14(15)16)10-9-12-5-7-13(18)8-6-12/h1-8,11H,9-10,18H2
InChIKeyJWURMHIXXCSPOB-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.23
Rot. Bonds3

About 4-[2-(3-bromoindol-1-yl)ethyl]aniline

4-[2-(3-bromoindol-1-yl)ethyl]aniline (PubChem CID 62805730) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-[2-(3-bromoindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3-bromoindol-1-yl)ethyl]aniline
PubChem CID62805730
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name4-[2-(3-bromoindol-1-yl)ethyl]aniline
SMILESNc1ccc(CCn2cc(Br)c3ccccc32)cc1
InChIInChI=1S/C16H15BrN2/c17-15-11-19(16-4-2-1-3-14(15)16)10-9-12-5-7-13(18)8-6-12/h1-8,11H,9-10,18H2
InChIKeyJWURMHIXXCSPOB-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromoindol-1-yl)ethyl]aniline?
The IUPAC name of 4-[2-(3-bromoindol-1-yl)ethyl]aniline (CID 62805730) is 4-[2-(3-bromoindol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3-bromoindol-1-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(3-bromoindol-1-yl)ethyl]aniline is Nc1ccc(CCn2cc(Br)c3ccccc32)cc1.
What is the InChIKey of 4-[2-(3-bromoindol-1-yl)ethyl]aniline?
The InChIKey is JWURMHIXXCSPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c17-15-11-19(16-4-2-1-3-14(15)16)10-9-12-5-7-13(18)8-6-12/h1-8,11H,9-10,18H2.
What are the key properties of 4-[2-(3-bromoindol-1-yl)ethyl]aniline?
4-[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 4-[2-(3-bromoindol-1-yl)ethyl]aniline is sourced from PubChem (CID 62805730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).