3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline

C16H14Br2N2 — CID 63415055

IUPAC3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline
SMILESCc1c(Br)c2ccccc2n1Cc1c(N)cccc1Br
InChIInChI=1S/C16H14Br2N2/c1-10-16(18)11-5-2-3-8-15(11)20(10)9-12-13(17)6-4-7-14(12)19/h2-8H,9,19H2,1H3
InChIKeyRJVSLZJLAFQCER-UHFFFAOYSA-N
MW394.11 g/mol
LogP5.11
Rot. Bonds2

About 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline

3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline (PubChem CID 63415055) has the molecular formula C16H14Br2N2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline
PubChem CID63415055
Molecular FormulaC16H14Br2N2
Molecular Weight394.11 g/mol
Exact Mass391.95
IUPAC Name3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline
SMILESCc1c(Br)c2ccccc2n1Cc1c(N)cccc1Br
InChIInChI=1S/C16H14Br2N2/c1-10-16(18)11-5-2-3-8-15(11)20(10)9-12-13(17)6-4-7-14(12)19/h2-8H,9,19H2,1H3
InChIKeyRJVSLZJLAFQCER-UHFFFAOYSA-N
XLogP5.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.11
LogP ≤ 55.11
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-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline (CID 63415055) is 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline is Cc1c(Br)c2ccccc2n1Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline?
The InChIKey is RJVSLZJLAFQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2/c1-10-16(18)11-5-2-3-8-15(11)20(10)9-12-13(17)6-4-7-14(12)19/h2-8H,9,19H2,1H3.
What are the key properties of 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline?
3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline has a molecular weight of 394.11 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline is sourced from PubChem (CID 63415055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).