[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone

C17H24N2O2 — CID 167906369

IUPAC[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
SMILESCCOC1CC(C(=O)N2CCc3ccccc3C2CN)C1
InChIInChI=1S/C17H24N2O2/c1-2-21-14-9-13(10-14)17(20)19-8-7-12-5-3-4-6-15(12)16(19)11-18/h3-6,13-14,16H,2,7-11,18H2,1H3
InChIKeyZVWDXETULWFPGL-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.89
Rot. Bonds4

About [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone

[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone (PubChem CID 167906369) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
PubChem CID167906369
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
SMILESCCOC1CC(C(=O)N2CCc3ccccc3C2CN)C1
InChIInChI=1S/C17H24N2O2/c1-2-21-14-9-13(10-14)17(20)19-8-7-12-5-3-4-6-15(12)16(19)11-18/h3-6,13-14,16H,2,7-11,18H2,1H3
InChIKeyZVWDXETULWFPGL-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
CID 10859641
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-(aminomethyl)-N-[1-(4-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167756843

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone?
The IUPAC name of [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone (CID 167906369) is [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone.
What is the SMILES notation for [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone?
The canonical SMILES for [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone is CCOC1CC(C(=O)N2CCc3ccccc3C2CN)C1.
What is the InChIKey of [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone?
The InChIKey is ZVWDXETULWFPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-14-9-13(10-14)17(20)19-8-7-12-5-3-4-6-15(12)16(19)11-18/h3-6,13-14,16H,2,7-11,18H2,1H3.
What are the key properties of [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone?
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone has a molecular weight of 288.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone is sourced from PubChem (CID 167906369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).