N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine

C16H22N2O2 — CID 79492792

IUPACN-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine
SMILESCCCNC(c1cncc2ccccc12)C(OC)OC
InChIInChI=1S/C16H22N2O2/c1-4-9-18-15(16(19-2)20-3)14-11-17-10-12-7-5-6-8-13(12)14/h5-8,10-11,15-16,18H,4,9H2,1-3H3
InChIKeyLHIKFXHDIZTWNT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.89
Rot. Bonds7

About N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine

N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine (PubChem CID 79492792) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine.

Molecular Properties

Compound NameN-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine
PubChem CID79492792
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine
SMILESCCCNC(c1cncc2ccccc12)C(OC)OC
InChIInChI=1S/C16H22N2O2/c1-4-9-18-15(16(19-2)20-3)14-11-17-10-12-7-5-6-8-13(12)14/h5-8,10-11,15-16,18H,4,9H2,1-3H3
InChIKeyLHIKFXHDIZTWNT-UHFFFAOYSA-N
XLogP2.89
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-isoquinolin-4-yl-N-propylbutan-1-amine
CID 115856346
1-isoquinolin-4-yl-4-methyl-N-propylpentan-1-amine
CID 63940553
1-isoquinolin-4-yl-3-methyl-N-propylbutan-1-amine
CID 63939204
N-[2,2-dimethoxy-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 79493375
2-isoquinolin-4-yl-2-(propylamino)acetic acid
CID 104504256
1-isoquinolin-4-yl-2-methoxy-N-methylpropan-1-amine
CID 79616343
N-[1-(3-fluoro-4-pyridinyl)-2,2-dimethoxyethyl]propan-1-amine
CID 104738508
1-isoquinolin-5-yl-2-methyl-N-propylbutan-1-amine
CID 55229984
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966
(2-ethyl-1-isoquinolin-4-ylbutyl)hydrazine
CID 105306338
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
2-isoquinolin-4-yl-2-(2-methoxyethylamino)ethanol
CID 104504739

Frequently Asked Questions

What is the IUPAC name of N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine?
The IUPAC name of N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine (CID 79492792) is N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine.
What is the SMILES notation for N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine?
The canonical SMILES for N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine is CCCNC(c1cncc2ccccc12)C(OC)OC.
What is the InChIKey of N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine?
The InChIKey is LHIKFXHDIZTWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-9-18-15(16(19-2)20-3)14-11-17-10-12-7-5-6-8-13(12)14/h5-8,10-11,15-16,18H,4,9H2,1-3H3.
What are the key properties of N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine?
N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine has a molecular weight of 274.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine is sourced from PubChem (CID 79492792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).