N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine

C15H21N3O — CID 106537368

IUPACN-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2ccnc(NCCCN(C)C)c2c1
InChIInChI=1S/C15H21N3O/c1-18(2)10-4-8-16-15-14-11-13(19-3)6-5-12(14)7-9-17-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,16,17)
InChIKeyRPBOKRNGSBEKGS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.61
Rot. Bonds6

About N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine

N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 106537368) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID106537368
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2ccnc(NCCCN(C)C)c2c1
InChIInChI=1S/C15H21N3O/c1-18(2)10-4-8-16-15-14-11-13(19-3)6-5-12(14)7-9-17-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,16,17)
InChIKeyRPBOKRNGSBEKGS-UHFFFAOYSA-N
XLogP2.61
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
CID 106306394
N-(2-methoxyethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106541048
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
7-methoxy-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]isoquinolin-1-amine
CID 106418459
7-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]isoquinolin-1-amine
CID 106539056
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
N-(cyclopentylmethyl)-7-methoxyisoquinolin-1-amine
CID 106537491

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine (CID 106537368) is N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine is COc1ccc2ccnc(NCCCN(C)C)c2c1.
What is the InChIKey of N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RPBOKRNGSBEKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18(2)10-4-8-16-15-14-11-13(19-3)6-5-12(14)7-9-17-15/h5-7,9,11H,4,8,10H2,1-3H3,(H,16,17).
What are the key properties of N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 106537368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).