N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine

C13H15ClN2O — CID 106542642

IUPACN-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCCCCl)nccc12
InChIInChI=1S/C13H15ClN2O/c1-17-12-5-2-4-11-10(12)6-9-16-13(11)15-8-3-7-14/h2,4-6,9H,3,7-8H2,1H3,(H,15,16)
InChIKeyCZKWRDDNKWYTPE-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.28
Rot. Bonds5

About N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine

N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine (PubChem CID 106542642) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
PubChem CID106542642
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC NameN-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCCCCl)nccc12
InChIInChI=1S/C13H15ClN2O/c1-17-12-5-2-4-11-10(12)6-9-16-13(11)15-8-3-7-14/h2,4-6,9H,3,7-8H2,1H3,(H,15,16)
InChIKeyCZKWRDDNKWYTPE-UHFFFAOYSA-N
XLogP3.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine
CID 106214608
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542749
5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinolin-1-amine
CID 106538603

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine (CID 106542642) is N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine is COc1cccc2c(NCCCCl)nccc12.
What is the InChIKey of N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine?
The InChIKey is CZKWRDDNKWYTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-17-12-5-2-4-11-10(12)6-9-16-13(11)15-8-3-7-14/h2,4-6,9H,3,7-8H2,1H3,(H,15,16).
What are the key properties of N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine?
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine has a molecular weight of 250.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).