N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine

C78H83Cl3N10O5 — CID 162113604

IUPACN-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine
SMILESCCN(C)c1cc2cc(OC)ccc2c(Cl)n1.CCc1cc2cc(OC)ccc2c(Cl)n1.CN(C#N)Cc1ccccc1.CNCc1ccccc1.COc1ccc2c(=O)[nH]c(N(C)Cc3ccccc3)cc2c1.COc1ccc2c(Cl)nc(N(C)Cc3ccccc3)cc2c1
InChIInChI=1S/C18H17ClN2O.C18H18N2O2.C13H15ClN2O.C12H12ClNO.C9H10N2.C8H11N/c1-21(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(19)20-17;1-20(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(21)19-17;1-4-16(2)12-8-9-7-10(17-3)5-6-11(9)13(14)15-12;1-3-9-6-8-7-10(15-2)4-5-11(8)12(13)14-9;1-11(8-10)7-9-5-3-2-4-6-9;1-9-7-8-5-3-2-4-6-8/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,19,21);5-8H,4H2,1-3H3;4-7H,3H2,1-2H3;2-6H,7H2,1H3;2-6,9H,7H2,1H3
InChIKeyZGLZBYZBPMYTET-UHFFFAOYSA-N
MW1346.95 g/mol
LogP17.52
Rot. Bonds17

About N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine

N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine (PubChem CID 162113604) has the molecular formula C78H83Cl3N10O5 and a molecular weight of 1346.95 g/mol. Its IUPAC name is N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine
PubChem CID162113604
Molecular FormulaC78H83Cl3N10O5
Molecular Weight1346.95 g/mol
Exact Mass1344.56
IUPAC NameN-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine
SMILESCCN(C)c1cc2cc(OC)ccc2c(Cl)n1.CCc1cc2cc(OC)ccc2c(Cl)n1.CN(C#N)Cc1ccccc1.CNCc1ccccc1.COc1ccc2c(=O)[nH]c(N(C)Cc3ccccc3)cc2c1.COc1ccc2c(Cl)nc(N(C)Cc3ccccc3)cc2c1
InChIInChI=1S/C18H17ClN2O.C18H18N2O2.C13H15ClN2O.C12H12ClNO.C9H10N2.C8H11N/c1-21(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(19)20-17;1-20(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(21)19-17;1-4-16(2)12-8-9-7-10(17-3)5-6-11(9)13(14)15-12;1-3-9-6-8-7-10(15-2)4-5-11(8)12(13)14-9;1-11(8-10)7-9-5-3-2-4-6-9;1-9-7-8-5-3-2-4-6-8/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,19,21);5-8H,4H2,1-3H3;4-7H,3H2,1-2H3;2-6H,7H2,1H3;2-6,9H,7H2,1H3
InChIKeyZGLZBYZBPMYTET-UHFFFAOYSA-N
XLogP17.52
TPSA157.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.95
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine with MolForge

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Related Compounds

N-[(4-Chlorophenyl)methyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-YL)quinoline-4-carboxamide
CID 46090956
N-[(3-chlorophenyl)methyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-4-carboxamide
CID 132462744
1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one
CID 157389018
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;morpholine-4-carbonitrile
CID 157514744
1-chloro-6-methoxy-3-pyrrolidin-1-ylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-pyrrolidin-1-yl-2H-isoquinolin-1-one;pyrrolidine-1-carbonitrile
CID 157603767
3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;1-(1,6-dimethylisoquinolin-3-yl)-1-methylurea;1-(6-hydroxy-1-methylisoquinolin-3-yl)-1-methylurea;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 157850452
2-chloro-5H-benzo[c][1,5]naphthyridin-6-one;3-chloro-5H-benzo[c][1,5]naphthyridin-6-one;2-[3-(diethylamino)propylamino]-5H-benzo[c][1,5]naphthyridin-6-one;1,5-dihydrobenzo[c][1,5]naphthyridine-2,6-dione;2-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;8-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;3-methyl-5H-benzo[c][1,5]naphthyridin-6-one;2-phenylmethoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-(2-piperidin-1-ylethylamino)-5H-benzo[c][1,5]naphthyridin-6-one
CID 158186728
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
CID 158365185
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
CID 158671516
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
CID 159331212
3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;1-(1,6-dimethylisoquinolin-3-yl)-1-methylurea;N,1-dimethyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-amine;1-(6-hydroxy-1-methylisoquinolin-3-yl)-1-methylurea;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 159961500
N-[bis(dimethylamino)methylidene]-4-methoxy-2-methylbenzamide;1-chloro-6-methoxy-N,N-dimethylisoquinolin-3-amine;3-(dimethylamino)-6-methoxy-2H-isoquinolin-1-one;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;1,1,3,3-tetramethylguanidine
CID 160282988

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine?
The IUPAC name of N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine (CID 162113604) is N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine?
The canonical SMILES for N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine is CCN(C)c1cc2cc(OC)ccc2c(Cl)n1.CCc1cc2cc(OC)ccc2c(Cl)n1.CN(C#N)Cc1ccccc1.CNCc1ccccc1.COc1ccc2c(=O)[nH]c(N(C)Cc3ccccc3)cc2c1.COc1ccc2c(Cl)nc(N(C)Cc3ccccc3)cc2c1.
What is the InChIKey of N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine?
The InChIKey is ZGLZBYZBPMYTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O.C18H18N2O2.C13H15ClN2O.C12H12ClNO.C9H10N2.C8H11N/c1-21(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(19)20-17;1-20(12-13-6-4-3-5-7-13)17-11-14-10-15(22-2)8-9-16(14)18(21)19-17;1-4-16(2)12-8-9-7-10(17-3)5-6-11(9)13(14)15-12;1-3-9-6-8-7-10(15-2)4-5-11(8)12(13)14-9;1-11(8-10)7-9-5-3-2-4-6-9;1-9-7-8-5-3-2-4-6-8/h3-11H,12H2,1-2H3;3-11H,12H2,1-2H3,(H,19,21);5-8H,4H2,1-3H3;4-7H,3H2,1-2H3;2-6H,7H2,1H3;2-6,9H,7H2,1H3.
What are the key properties of N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine?
N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine has a molecular weight of 1346.95 g/mol, XLogP of 17.52, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 162113604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).