4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline

C19H17Br2N3 — CID 155519235

IUPAC4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline
SMILESBrc1ccc(NCc2ccc(CNc3ccc(Br)cc3)nc2)cc1
InChIInChI=1S/C19H17Br2N3/c20-15-2-7-17(8-3-15)22-11-14-1-6-19(23-12-14)13-24-18-9-4-16(21)5-10-18/h1-10,12,22,24H,11,13H2
InChIKeyPITZGWDNMLCBSE-UHFFFAOYSA-N
MW447.17 g/mol
LogP5.83
Rot. Bonds6

About 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline

4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline (PubChem CID 155519235) has the molecular formula C19H17Br2N3 and a molecular weight of 447.17 g/mol. Its IUPAC name is 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline
PubChem CID155519235
Molecular FormulaC19H17Br2N3
Molecular Weight447.17 g/mol
Exact Mass444.98
IUPAC Name4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline
SMILESBrc1ccc(NCc2ccc(CNc3ccc(Br)cc3)nc2)cc1
InChIInChI=1S/C19H17Br2N3/c20-15-2-7-17(8-3-15)22-11-14-1-6-19(23-12-14)13-24-18-9-4-16(21)5-10-18/h1-10,12,22,24H,11,13H2
InChIKeyPITZGWDNMLCBSE-UHFFFAOYSA-N
XLogP5.83
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.17
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline (CID 155519235) is 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline is Brc1ccc(NCc2ccc(CNc3ccc(Br)cc3)nc2)cc1.
What is the InChIKey of 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline?
The InChIKey is PITZGWDNMLCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3/c20-15-2-7-17(8-3-15)22-11-14-1-6-19(23-12-14)13-24-18-9-4-16(21)5-10-18/h1-10,12,22,24H,11,13H2.
What are the key properties of 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline?
4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline has a molecular weight of 447.17 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline is sourced from PubChem (CID 155519235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).