N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine

C16H23N3O — CID 106538289

IUPACN-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1ccc2c(NCCCCN(C)C)nccc2c1
InChIInChI=1S/C16H23N3O/c1-19(2)11-5-4-9-17-16-15-7-6-14(20-3)12-13(15)8-10-18-16/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,17,18)
InChIKeyINWTWNWJMRKBPS-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.00
Rot. Bonds7

About N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine

N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 106538289) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID106538289
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1ccc2c(NCCCCN(C)C)nccc2c1
InChIInChI=1S/C16H23N3O/c1-19(2)11-5-4-9-17-16-15-7-6-14(20-3)12-13(15)8-10-18-16/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,17,18)
InChIKeyINWTWNWJMRKBPS-UHFFFAOYSA-N
XLogP3.00
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.00
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-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540512
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
6-methoxy-N-(3-pyrazol-1-ylpropyl)isoquinolin-1-amine
CID 106539434
6-methoxy-N-(2-pyrrolidin-1-ylethyl)isoquinolin-1-amine
CID 106538439
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
CID 106538773
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
6-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinolin-1-amine
CID 106539948
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
N-(2-imidazol-1-ylethyl)-6-methoxyisoquinolin-1-amine
CID 106537955

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine (CID 106538289) is N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine is COc1ccc2c(NCCCCN(C)C)nccc2c1.
What is the InChIKey of N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is INWTWNWJMRKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-19(2)11-5-4-9-17-16-15-7-6-14(20-3)12-13(15)8-10-18-16/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,17,18).
What are the key properties of N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine?
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 273.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 106538289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).