[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride

C19H19ClN2O — CID 129114071

IUPAC[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
SMILESCc1cc([C@H](C)N)ccc1C(=O)c1cccc2cnccc12.Cl
InChIInChI=1S/C19H18N2O.ClH/c1-12-10-14(13(2)20)6-7-16(12)19(22)18-5-3-4-15-11-21-9-8-17(15)18;/h3-11,13H,20H2,1-2H3;1H/t13-;/m0./s1
InChIKeyWARPSFPYIBZBPG-ZOWNYOTGSA-N
MW326.83 g/mol
LogP4.22
Rot. Bonds3

About [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride

[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride (PubChem CID 129114071) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
PubChem CID129114071
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
SMILESCc1cc([C@H](C)N)ccc1C(=O)c1cccc2cnccc12.Cl
InChIInChI=1S/C19H18N2O.ClH/c1-12-10-14(13(2)20)6-7-16(12)19(22)18-5-3-4-15-11-21-9-8-17(15)18;/h3-11,13H,20H2,1-2H3;1H/t13-;/m0./s1
InChIKeyWARPSFPYIBZBPG-ZOWNYOTGSA-N
XLogP4.22
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
isoquinolin-5-yl-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105096486
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride?
The IUPAC name of [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride (CID 129114071) is [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride?
The canonical SMILES for [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride is Cc1cc([C@H](C)N)ccc1C(=O)c1cccc2cnccc12.Cl.
What is the InChIKey of [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride?
The InChIKey is WARPSFPYIBZBPG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H18N2O.ClH/c1-12-10-14(13(2)20)6-7-16(12)19(22)18-5-3-4-15-11-21-9-8-17(15)18;/h3-11,13H,20H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride?
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride has a molecular weight of 326.83 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride is sourced from PubChem (CID 129114071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).