1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone

C15H19ClN2O — CID 119779119

IUPAC1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H19ClN2O/c16-14-3-1-2-12-10-18(7-6-13(12)14)15(19)9-17-8-11-4-5-11/h1-3,11,17H,4-10H2
InChIKeyWQBNRCYAZANNCJ-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.22
Rot. Bonds4

About 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone

1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone (PubChem CID 119779119) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone.

Molecular Properties

Compound Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
PubChem CID119779119
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H19ClN2O/c16-14-3-1-2-12-10-18(7-6-13(12)14)15(19)9-17-8-11-4-5-11/h1-3,11,17H,4-10H2
InChIKeyWQBNRCYAZANNCJ-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone?
The IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone (CID 119779119) is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone.
What is the SMILES notation for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone?
The canonical SMILES for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone is O=C(CNCC1CC1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone?
The InChIKey is WQBNRCYAZANNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-14-3-1-2-12-10-18(7-6-13(12)14)15(19)9-17-8-11-4-5-11/h1-3,11,17H,4-10H2.
What are the key properties of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone?
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone has a molecular weight of 278.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone is sourced from PubChem (CID 119779119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).