N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine

C13H15N3O2S — CID 103141733

IUPACN-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
SMILESCSCCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H15N3O2S/c1-19-8-2-6-15-12-3-4-13(16(17)18)10-5-7-14-9-11(10)12/h3-5,7,9,15H,2,6,8H2,1H3
InChIKeyMQJKIBZRIQWHAA-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.31
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine

N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine (PubChem CID 103141733) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
PubChem CID103141733
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
SMILESCSCCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C13H15N3O2S/c1-19-8-2-6-15-12-3-4-13(16(17)18)10-5-7-14-9-11(10)12/h3-5,7,9,15H,2,6,8H2,1H3
InChIKeyMQJKIBZRIQWHAA-UHFFFAOYSA-N
XLogP3.31
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine (CID 103141733) is N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine is CSCCCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine?
The InChIKey is MQJKIBZRIQWHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-19-8-2-6-15-12-3-4-13(16(17)18)10-5-7-14-9-11(10)12/h3-5,7,9,15H,2,6,8H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine?
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine has a molecular weight of 277.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 103141733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).