6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

C14H19ClN2O2 — CID 168640091

IUPAC6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C14H19ClN2O2/c1-14(2)12-5-10(16-8-11(18)6-15)4-3-9(12)7-17-13(14)19/h3-5,11,16,18H,6-8H2,1-2H3,(H,17,19)
InChIKeyXQYCJUHWGJOLRK-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.61
Rot. Bonds4

About 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 168640091) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
PubChem CID168640091
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C14H19ClN2O2/c1-14(2)12-5-10(16-8-11(18)6-15)4-3-9(12)7-17-13(14)19/h3-5,11,16,18H,6-8H2,1-2H3,(H,17,19)
InChIKeyXQYCJUHWGJOLRK-UHFFFAOYSA-N
XLogP1.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydroxypropylamino)-3,3-dimethyl-1H-indol-2-one
CID 168596347
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)hydrazinylidene]propanedinitrile
CID 169341138
1-chloro-3-[4-(1,4-dimethylpiperidin-4-yl)anilino]propan-2-ol
CID 168640106
6-(2,3-dihydroxypropylamino)-3,4-dihydro-1H-quinazolin-2-one
CID 168593696
1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
CID 168640059
1-chloro-3-[(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)amino]propan-2-ol
CID 168640587
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
CID 168637976
2-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608810
3-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115122854

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (CID 168640091) is 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is CC1(C)C(=O)NCc2ccc(NCC(O)CCl)cc21.
What is the InChIKey of 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is XQYCJUHWGJOLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2)12-5-10(16-8-11(18)6-15)4-3-9(12)7-17-13(14)19/h3-5,11,16,18H,6-8H2,1-2H3,(H,17,19).
What are the key properties of 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 282.77 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 168640091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).