4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine

C17H18ClN3 — CID 24769745

IUPAC4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
SMILESCN(C)C1=NCC(c2ccc(N)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-21(2)17-14-8-5-12(18)9-15(14)16(10-20-17)11-3-6-13(19)7-4-11/h3-9,16H,10,19H2,1-2H3
InChIKeyMHVYNWXUIYTDRZ-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.38
Rot. Bonds1

About 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine

4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine (PubChem CID 24769745) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine.

Molecular Properties

Compound Name4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
PubChem CID24769745
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
SMILESCN(C)C1=NCC(c2ccc(N)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-21(2)17-14-8-5-12(18)9-15(14)16(10-20-17)11-3-6-13(19)7-4-11/h3-9,16H,10,19H2,1-2H3
InChIKeyMHVYNWXUIYTDRZ-UHFFFAOYSA-N
XLogP3.38
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine?
The IUPAC name of 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine (CID 24769745) is 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine.
What is the SMILES notation for 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine?
The canonical SMILES for 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine is CN(C)C1=NCC(c2ccc(N)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine?
The InChIKey is MHVYNWXUIYTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-21(2)17-14-8-5-12(18)9-15(14)16(10-20-17)11-3-6-13(19)7-4-11/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine?
4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine has a molecular weight of 299.81 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-6-chloro-N,N-dimethyl-3,4-dihydroisoquinolin-1-amine is sourced from PubChem (CID 24769745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).