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

C16H23N3O — CID 106776846

IUPACN-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCOCCNc1ncc(CNC(C)C)c2ccccc12
InChIInChI=1S/C16H23N3O/c1-12(2)18-10-13-11-19-16(17-8-9-20-3)15-7-5-4-6-14(13)15/h4-7,11-12,18H,8-10H2,1-3H3,(H,17,19)
InChIKeyJOCXDJUNHAHFIL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.79
Rot. Bonds7

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

N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (PubChem CID 106776846) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
PubChem CID106776846
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCOCCNc1ncc(CNC(C)C)c2ccccc12
InChIInChI=1S/C16H23N3O/c1-12(2)18-10-13-11-19-16(17-8-9-20-3)15-7-5-4-6-14(13)15/h4-7,11-12,18H,8-10H2,1-3H3,(H,17,19)
InChIKeyJOCXDJUNHAHFIL-UHFFFAOYSA-N
XLogP2.79
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106777073
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
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
3-methoxy-N-[(1-methoxyisoquinolin-4-yl)methyl]propan-1-amine
CID 163576010
1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
CID 82570231
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
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
N-(2-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
N-[[2-(3-methoxypropoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62288607
4-N-[(2-chlorophenyl)methyl]-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19150506

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (CID 106776846) is N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is COCCNc1ncc(CNC(C)C)c2ccccc12.
What is the InChIKey of N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The InChIKey is JOCXDJUNHAHFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(2)18-10-13-11-19-16(17-8-9-20-3)15-7-5-4-6-14(13)15/h4-7,11-12,18H,8-10H2,1-3H3,(H,17,19).
What are the key properties of N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine has a molecular weight of 273.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).