3-[(3-bromoindol-1-yl)methyl]-2-methylaniline

C16H15BrN2 — CID 62805729

IUPAC3-[(3-bromoindol-1-yl)methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C16H15BrN2/c1-11-12(5-4-7-15(11)18)9-19-10-14(17)13-6-2-3-8-16(13)19/h2-8,10H,9,18H2,1H3
InChIKeyUOCRPJXABYRXPR-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.34
Rot. Bonds2

About 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline

3-[(3-bromoindol-1-yl)methyl]-2-methylaniline (PubChem CID 62805729) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-bromoindol-1-yl)methyl]-2-methylaniline
PubChem CID62805729
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-[(3-bromoindol-1-yl)methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1cc(Br)c2ccccc21
InChIInChI=1S/C16H15BrN2/c1-11-12(5-4-7-15(11)18)9-19-10-14(17)13-6-2-3-8-16(13)19/h2-8,10H,9,18H2,1H3
InChIKeyUOCRPJXABYRXPR-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline?
The IUPAC name of 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline (CID 62805729) is 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline is Cc1c(N)cccc1Cn1cc(Br)c2ccccc21.
What is the InChIKey of 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline?
The InChIKey is UOCRPJXABYRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-12(5-4-7-15(11)18)9-19-10-14(17)13-6-2-3-8-16(13)19/h2-8,10H,9,18H2,1H3.
What are the key properties of 3-[(3-bromoindol-1-yl)methyl]-2-methylaniline?
3-[(3-bromoindol-1-yl)methyl]-2-methylaniline 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-[(3-bromoindol-1-yl)methyl]-2-methylaniline is sourced from PubChem (CID 62805729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).