5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine

C16H13Br2N3 — CID 102713181

IUPAC5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(Nc3cc(Br)ccc3Br)ccc(N)c2cn1
InChIInChI=1S/C16H13Br2N3/c1-9-6-11-12(8-20-9)14(19)4-5-15(11)21-16-7-10(17)2-3-13(16)18/h2-8,21H,19H2,1H3
InChIKeyQOBAYEPNUUJENP-UHFFFAOYSA-N
MW407.11 g/mol
LogP5.39
Rot. Bonds2

About 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine

5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 102713181) has the molecular formula C16H13Br2N3 and a molecular weight of 407.11 g/mol. Its IUPAC name is 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
PubChem CID102713181
Molecular FormulaC16H13Br2N3
Molecular Weight407.11 g/mol
Exact Mass404.95
IUPAC Name5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(Nc3cc(Br)ccc3Br)ccc(N)c2cn1
InChIInChI=1S/C16H13Br2N3/c1-9-6-11-12(8-20-9)14(19)4-5-15(11)21-16-7-10(17)2-3-13(16)18/h2-8,21H,19H2,1H3
InChIKeyQOBAYEPNUUJENP-UHFFFAOYSA-N
XLogP5.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
CID 102713003
3-bromo-2-N-(2,5-dibromophenyl)-4-methylpyridine-2,5-diamine
CID 113420421
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine
CID 107363731
5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
CID 102713808
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
2-N-(2,4-dibromophenyl)-4-methylpyridine-2,5-diamine
CID 79173349
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine
CID 102713897

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine (CID 102713181) is 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine is Cc1cc2c(Nc3cc(Br)ccc3Br)ccc(N)c2cn1.
What is the InChIKey of 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is QOBAYEPNUUJENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3/c1-9-6-11-12(8-20-9)14(19)4-5-15(11)21-16-7-10(17)2-3-13(16)18/h2-8,21H,19H2,1H3.
What are the key properties of 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine?
5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 407.11 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).