N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine

C17H25N3O — CID 106777073

IUPACN-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCOC(C)CNc1ncc(CNC(C)C)c2ccccc12
InChIInChI=1S/C17H25N3O/c1-12(2)18-10-14-11-20-17(19-9-13(3)21-4)16-8-6-5-7-15(14)16/h5-8,11-13,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyKKROQJCCSCVQOP-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.18
Rot. Bonds7

About N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine

N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (PubChem CID 106777073) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
PubChem CID106777073
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCOC(C)CNc1ncc(CNC(C)C)c2ccccc12
InChIInChI=1S/C17H25N3O/c1-12(2)18-10-14-11-20-17(19-9-13(3)21-4)16-8-6-5-7-15(14)16/h5-8,11-13,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyKKROQJCCSCVQOP-UHFFFAOYSA-N
XLogP3.18
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106776846
N-[[1-(2-methylbutan-2-yloxy)isoquinolin-4-yl]methyl]propan-2-amine
CID 106777327
4-(methylaminomethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106776781
1-(ethylamino)-N-(2-methoxypropyl)isoquinoline-4-carboxamide
CID 106773177
N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106776918
N-[[1-(2-methylimidazol-1-yl)isoquinolin-4-yl]methyl]propan-2-amine
CID 106777129
3-(ethylaminomethyl)-N-(2-methoxypropyl)pyridin-2-amine
CID 102700670
N-(2-methoxypropyl)-2,1-benzothiazol-3-amine
CID 102699127
N-tert-butyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106776820
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
5-bromo-N-(3-methyl-2-propan-2-ylbutyl)-3-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 102915259
1-(1-methoxyisoquinolin-4-yl)-N-methylmethanamine
CID 106777249

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The IUPAC name of N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (CID 106777073) is N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.
What is the SMILES notation for N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The canonical SMILES for N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is COC(C)CNc1ncc(CNC(C)C)c2ccccc12.
What is the InChIKey of N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The InChIKey is KKROQJCCSCVQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(2)18-10-14-11-20-17(19-9-13(3)21-4)16-8-6-5-7-15(14)16/h5-8,11-13,18H,9-10H2,1-4H3,(H,19,20).
What are the key properties of N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106777073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).