(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C13H18N2O — CID 129229113

IUPAC(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)[C@H](C)N)CC2
InChIInChI=1S/C13H18N2O/c1-9-3-4-11-5-6-15(8-12(11)7-9)13(16)10(2)14/h3-4,7,10H,5-6,8,14H2,1-2H3/t10-/m0/s1
InChIKeyBUSKWNGWUZUNHY-JTQLQIEISA-N
MW218.30 g/mol
LogP1.23
Rot. Bonds1

About (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 129229113) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID129229113
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1ccc2c(c1)CN(C(=O)[C@H](C)N)CC2
InChIInChI=1S/C13H18N2O/c1-9-3-4-11-5-6-15(8-12(11)7-9)13(16)10(2)14/h3-4,7,10H,5-6,8,14H2,1-2H3/t10-/m0/s1
InChIKeyBUSKWNGWUZUNHY-JTQLQIEISA-N
XLogP1.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
2-amino-1-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 102548538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 129229113) is (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is Cc1ccc2c(c1)CN(C(=O)[C@H](C)N)CC2.
What is the InChIKey of (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is BUSKWNGWUZUNHY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-3-4-11-5-6-15(8-12(11)7-9)13(16)10(2)14/h3-4,7,10H,5-6,8,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 129229113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).