N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine

C14H18N2O3 — CID 107389937

IUPACN-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCC(OC)OC)nccc12
InChIInChI=1S/C14H18N2O3/c1-17-12-6-4-5-11-10(12)7-8-15-14(11)16-9-13(18-2)19-3/h4-8,13H,9H2,1-3H3,(H,15,16)
InChIKeyXQKQMFKCZAJGBZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.27
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine

N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine (PubChem CID 107389937) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
PubChem CID107389937
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCC(OC)OC)nccc12
InChIInChI=1S/C14H18N2O3/c1-17-12-6-4-5-11-10(12)7-8-15-14(11)16-9-13(18-2)19-3/h4-8,13H,9H2,1-3H3,(H,15,16)
InChIKeyXQKQMFKCZAJGBZ-UHFFFAOYSA-N
XLogP2.27
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159175
5-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539648
1-cyclopropyl-N'-(5-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540945
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106537400
1-[(5-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539007
5-methoxy-N-(1H-pyrazol-5-ylmethyl)isoquinolin-1-amine
CID 106537946
N-[(4-aminocyclohexyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106128982

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine (CID 107389937) is N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine is COc1cccc2c(NCC(OC)OC)nccc12.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine?
The InChIKey is XQKQMFKCZAJGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-17-12-6-4-5-11-10(12)7-8-15-14(11)16-9-13(18-2)19-3/h4-8,13H,9H2,1-3H3,(H,15,16).
What are the key properties of N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine?
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine has a molecular weight of 262.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 107389937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).