N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine

C14H17F2N3O2 — CID 106541100

IUPACN'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
SMILESCOc1cc2ccnc(NCC(F)(F)CN)c2cc1OC
InChIInChI=1S/C14H17F2N3O2/c1-20-11-5-9-3-4-18-13(10(9)6-12(11)21-2)19-8-14(15,16)7-17/h3-6H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyXYHLSADGNNSGMS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.26
Rot. Bonds6

About N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine

N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine (PubChem CID 106541100) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine.

Molecular Properties

Compound NameN'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
PubChem CID106541100
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
SMILESCOc1cc2ccnc(NCC(F)(F)CN)c2cc1OC
InChIInChI=1S/C14H17F2N3O2/c1-20-11-5-9-3-4-18-13(10(9)6-12(11)21-2)19-8-14(15,16)7-17/h3-6H,7-8,17H2,1-2H3,(H,18,19)
InChIKeyXYHLSADGNNSGMS-UHFFFAOYSA-N
XLogP2.26
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
1-N-(6,7-dimethoxyisoquinolin-1-yl)pentane-1,2-diamine
CID 106543554
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176

Frequently Asked Questions

What is the IUPAC name of N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine?
The IUPAC name of N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine (CID 106541100) is N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine.
What is the SMILES notation for N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine?
The canonical SMILES for N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine is COc1cc2ccnc(NCC(F)(F)CN)c2cc1OC.
What is the InChIKey of N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine?
The InChIKey is XYHLSADGNNSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-20-11-5-9-3-4-18-13(10(9)6-12(11)21-2)19-8-14(15,16)7-17/h3-6H,7-8,17H2,1-2H3,(H,18,19).
What are the key properties of N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine?
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine has a molecular weight of 297.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine is sourced from PubChem (CID 106541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).