4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline

C19H24ClN3O — CID 110449902

IUPAC4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(Cl)c2c1CN(Cc1ccc(N(C)C)cc1)C2CN
InChIInChI=1S/C19H24ClN3O/c1-22(2)14-6-4-13(5-7-14)11-23-12-15-18(24-3)9-8-16(20)19(15)17(23)10-21/h4-9,17H,10-12,21H2,1-3H3
InChIKeyASLIJJAPRXHDEK-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.43
Rot. Bonds5

About 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline

4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline (PubChem CID 110449902) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline
PubChem CID110449902
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(Cl)c2c1CN(Cc1ccc(N(C)C)cc1)C2CN
InChIInChI=1S/C19H24ClN3O/c1-22(2)14-6-4-13(5-7-14)11-23-12-15-18(24-3)9-8-16(20)19(15)17(23)10-21/h4-9,17H,10-12,21H2,1-3H3
InChIKeyASLIJJAPRXHDEK-UHFFFAOYSA-N
XLogP3.43
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(8-Chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4-(4-chlorophenyl)piperazine
CID 12410187
1-[(8-Chloro-5-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine
CID 12410188
4-[4-[(6-Chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline
CID 44210904
(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
CID 134521050
N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
CID 134533832
2-[4-Chloro-3-(trifluoromethyl)phenyl]-4-methoxy-1,3-dihydroisoindole
CID 140295290
3-(5-Chloro-2-methoxyphenyl)-3-fluoro-5-methyl-1,2-dihydroindole
CID 141045947
N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine
CID 156855655
N'-[2-(5-chloro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-fluorophenyl]ethane-1,2-diamine
CID 156856294
N'-[2-[(2R)-2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine
CID 176164643
2-(5-chloro-2-methoxyphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 3402532
2-(5-chloro-2-methoxyphenyl)-5-fluoro-2,3-dihydro-1H-indole
CID 3934543

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline (CID 110449902) is 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline is COc1ccc(Cl)c2c1CN(Cc1ccc(N(C)C)cc1)C2CN.
What is the InChIKey of 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline?
The InChIKey is ASLIJJAPRXHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-22(2)14-6-4-13(5-7-14)11-23-12-15-18(24-3)9-8-16(20)19(15)17(23)10-21/h4-9,17H,10-12,21H2,1-3H3.
What are the key properties of 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline?
4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline has a molecular weight of 345.87 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 110449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).