4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C19H21ClN2O — CID 119344880

IUPAC4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESNCCCC(=O)N1Cc2cc(Cl)ccc2CC1c1ccccc1
InChIInChI=1S/C19H21ClN2O/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)22(13-16(15)11-17)19(23)7-4-10-21/h1-3,5-6,8-9,11,18H,4,7,10,12-13,21H2
InChIKeyQIZBEQAKNKMFOE-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.70
Rot. Bonds4

About 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 119344880) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID119344880
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESNCCCC(=O)N1Cc2cc(Cl)ccc2CC1c1ccccc1
InChIInChI=1S/C19H21ClN2O/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)22(13-16(15)11-17)19(23)7-4-10-21/h1-3,5-6,8-9,11,18H,4,7,10,12-13,21H2
InChIKeyQIZBEQAKNKMFOE-UHFFFAOYSA-N
XLogP3.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one with MolForge

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Related Compounds

3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119340090
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120796500
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120796499
4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120563732
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119812460
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
4-amino-1-(2-methyl-4-phenylpyrrolidin-1-yl)butan-1-one
CID 119327765
[5-(aminomethyl)furan-3-yl]-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 126795243
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 119344880) is 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is NCCCC(=O)N1Cc2cc(Cl)ccc2CC1c1ccccc1.
What is the InChIKey of 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is QIZBEQAKNKMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c20-17-9-8-15-12-18(14-5-2-1-3-6-14)22(13-16(15)11-17)19(23)7-4-10-21/h1-3,5-6,8-9,11,18H,4,7,10,12-13,21H2.
What are the key properties of 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 328.84 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 119344880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).