5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine

C14H18N2O2S — CID 106539682

IUPAC5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
SMILESCOc1cccc2c(NCCCS(C)=O)nccc12
InChIInChI=1S/C14H18N2O2S/c1-18-13-6-3-5-12-11(13)7-9-16-14(12)15-8-4-10-19(2)17/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16)
InChIKeyPFWDZSHISFWMJF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.42
Rot. Bonds6

About 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine

5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine (PubChem CID 106539682) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
PubChem CID106539682
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
SMILESCOc1cccc2c(NCCCS(C)=O)nccc12
InChIInChI=1S/C14H18N2O2S/c1-18-13-6-3-5-12-11(13)7-9-16-14(12)15-8-4-10-19(2)17/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16)
InChIKeyPFWDZSHISFWMJF-UHFFFAOYSA-N
XLogP2.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.42
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-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
5-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539648
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine
CID 106214608
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinolin-1-amine
CID 106538603

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine (CID 106539682) is 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine is COc1cccc2c(NCCCS(C)=O)nccc12.
What is the InChIKey of 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine?
The InChIKey is PFWDZSHISFWMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-18-13-6-3-5-12-11(13)7-9-16-14(12)15-8-4-10-19(2)17/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16).
What are the key properties of 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine?
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine has a molecular weight of 278.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106539682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).