2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine

C16H23N3O — CID 106540646

IUPAC2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
SMILESCOc1ccc2ccnc(NC(CN)CC(C)C)c2c1
InChIInChI=1S/C16H23N3O/c1-11(2)8-13(10-17)19-16-15-9-14(20-3)5-4-12(15)6-7-18-16/h4-7,9,11,13H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyNHVNKQGVFDYVFM-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.03
Rot. Bonds6

About 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine

2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine (PubChem CID 106540646) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
PubChem CID106540646
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
SMILESCOc1ccc2ccnc(NC(CN)CC(C)C)c2c1
InChIInChI=1S/C16H23N3O/c1-11(2)8-13(10-17)19-16-15-9-14(20-3)5-4-12(15)6-7-18-16/h4-7,9,11,13H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyNHVNKQGVFDYVFM-UHFFFAOYSA-N
XLogP3.03
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine with MolForge

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Related Compounds

7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718
4-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106543464
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
N-(1-cyclopropylethyl)-7-methoxyisoquinolin-1-amine
CID 106537555
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
CID 106536076
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080

Frequently Asked Questions

What is the IUPAC name of 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine (CID 106540646) is 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine is COc1ccc2ccnc(NC(CN)CC(C)C)c2c1.
What is the InChIKey of 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine?
The InChIKey is NHVNKQGVFDYVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)8-13(10-17)19-16-15-9-14(20-3)5-4-12(15)6-7-18-16/h4-7,9,11,13H,8,10,17H2,1-3H3,(H,18,19).
What are the key properties of 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine?
2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine has a molecular weight of 273.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 106540646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).