5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine

C16H13ClFN3 — CID 107363731

IUPAC5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(Nc3cc(F)cc(Cl)c3)ccc(N)c2cn1
InChIInChI=1S/C16H13ClFN3/c1-9-4-13-14(8-20-9)15(19)2-3-16(13)21-12-6-10(17)5-11(18)7-12/h2-8,21H,19H2,1H3
InChIKeyIHTGVTAILPWQBU-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.66
Rot. Bonds2

About 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine

5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 107363731) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine
PubChem CID107363731
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(Nc3cc(F)cc(Cl)c3)ccc(N)c2cn1
InChIInChI=1S/C16H13ClFN3/c1-9-4-13-14(8-20-9)15(19)2-3-16(13)21-12-6-10(17)5-11(18)7-12/h2-8,21H,19H2,1H3
InChIKeyIHTGVTAILPWQBU-UHFFFAOYSA-N
XLogP4.66
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.66
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-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
CID 102713181
4-bromo-2-N-(3-chloro-5-fluorophenyl)benzene-1,2-diamine
CID 107363718
5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
CID 102713003
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
3-methyl-5-methylsulfanylisoquinolin-8-amine
CID 102714120
5-chloro-N-(3-chloro-5-fluorophenyl)pyridin-2-amine
CID 107370354
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine (CID 107363731) is 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine is Cc1cc2c(Nc3cc(F)cc(Cl)c3)ccc(N)c2cn1.
What is the InChIKey of 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is IHTGVTAILPWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-9-4-13-14(8-20-9)15(19)2-3-16(13)21-12-6-10(17)5-11(18)7-12/h2-8,21H,19H2,1H3.
What are the key properties of 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine?
5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 301.75 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-5-fluorophenyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 107363731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).