2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine

C15H11Cl2N3 — CID 106890617

IUPAC2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2cccc3ccncc23)c(Cl)c1
InChIInChI=1S/C15H11Cl2N3/c16-12-6-10(18)7-13(17)15(12)20-14-3-1-2-9-4-5-19-8-11(9)14/h1-8,20H,18H2
InChIKeyPUSDUJSMAJKOHR-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.87
Rot. Bonds2

About 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine

2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine (PubChem CID 106890617) has the molecular formula C15H11Cl2N3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine
PubChem CID106890617
Molecular FormulaC15H11Cl2N3
Molecular Weight304.18 g/mol
Exact Mass303.03
IUPAC Name2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2cccc3ccncc23)c(Cl)c1
InChIInChI=1S/C15H11Cl2N3/c16-12-6-10(18)7-13(17)15(12)20-14-3-1-2-9-4-5-19-8-11(9)14/h1-8,20H,18H2
InChIKeyPUSDUJSMAJKOHR-UHFFFAOYSA-N
XLogP4.87
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.87
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

6-chloro-2-N-isoquinolin-8-ylpyridine-2,3-diamine
CID 115474338
4-N-isoquinolin-8-yl-2-methylpyrimidine-4,6-diamine
CID 80851740
4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80852329
N-(5-bromo-3-pyridinyl)isoquinolin-8-amine
CID 104531874
2-amino-4-(isoquinolin-8-ylamino)benzoic acid
CID 104500796
isoquinolin-8-ylurea
CID 67363282
N-(2-methoxyphenyl)isoquinolin-8-amine
CID 82582626
2-ethyl-4-N-isoquinolin-8-yl-5-methylpyrimidine-4,6-diamine
CID 80992137
N-(6-hydrazinyl-2,5-dimethylpyrimidin-4-yl)isoquinolin-8-amine
CID 80930024
5-N-naphthalen-1-ylpyridine-3,5-diamine
CID 104532218
N-(4,6-dichloro-1,3,5-triazin-2-yl)isoquinolin-5-amine
CID 62869400
2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine
CID 80840181

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine (CID 106890617) is 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine is Nc1cc(Cl)c(Nc2cccc3ccncc23)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine?
The InChIKey is PUSDUJSMAJKOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3/c16-12-6-10(18)7-13(17)15(12)20-14-3-1-2-9-4-5-19-8-11(9)14/h1-8,20H,18H2.
What are the key properties of 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine?
2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine has a molecular weight of 304.18 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine is sourced from PubChem (CID 106890617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).