(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride

C19H31ClN2O3 — CID 119693103

IUPAC(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)[C@@H](N)C(C)(C)C)CC2.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-6-23-15-10-13-8-9-21(18(22)17(20)19(3,4)5)12-14(13)11-16(15)24-7-2;/h10-11,17H,6-9,12,20H2,1-5H3;1H/t17-;/m1./s1
InChIKeyFUBYFDSGNIMCBY-UNTBIKODSA-N
MW370.92 g/mol
LogP3.16
Rot. Bonds5

About (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119693103) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119693103
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)[C@@H](N)C(C)(C)C)CC2.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-6-23-15-10-13-8-9-21(18(22)17(20)19(3,4)5)12-14(13)11-16(15)24-7-2;/h10-11,17H,6-9,12,20H2,1-5H3;1H/t17-;/m1./s1
InChIKeyFUBYFDSGNIMCBY-UNTBIKODSA-N
XLogP3.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride (CID 119693103) is (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride is CCOc1cc2c(cc1OCC)CN(C(=O)[C@@H](N)C(C)(C)C)CC2.Cl.
What is the InChIKey of (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is FUBYFDSGNIMCBY-UNTBIKODSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-6-23-15-10-13-8-9-21(18(22)17(20)19(3,4)5)12-14(13)11-16(15)24-7-2;/h10-11,17H,6-9,12,20H2,1-5H3;1H/t17-;/m1./s1.
What are the key properties of (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119693103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).