[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

C17H28N2O — CID 63949433

IUPAC[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESCC(C)CCOCCN1CCc2ccccc2C1CN
InChIInChI=1S/C17H28N2O/c1-14(2)8-11-20-12-10-19-9-7-15-5-3-4-6-16(15)17(19)13-18/h3-6,14,17H,7-13,18H2,1-2H3
InChIKeyKGFMIKUPOVFLPJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.61
Rot. Bonds7

About [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine

[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (PubChem CID 63949433) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
PubChem CID63949433
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
SMILESCC(C)CCOCCN1CCc2ccccc2C1CN
InChIInChI=1S/C17H28N2O/c1-14(2)8-11-20-12-10-19-9-7-15-5-3-4-6-16(15)17(19)13-18/h3-6,14,17H,7-13,18H2,1-2H3
InChIKeyKGFMIKUPOVFLPJ-UHFFFAOYSA-N
XLogP2.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The IUPAC name of [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine (CID 63949433) is [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine.
What is the SMILES notation for [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The canonical SMILES for [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is CC(C)CCOCCN1CCc2ccccc2C1CN.
What is the InChIKey of [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
The InChIKey is KGFMIKUPOVFLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)8-11-20-12-10-19-9-7-15-5-3-4-6-16(15)17(19)13-18/h3-6,14,17H,7-13,18H2,1-2H3.
What are the key properties of [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine?
[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine has a molecular weight of 276.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine is sourced from PubChem (CID 63949433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).