4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline

C19H20ClN3 — CID 24769747

IUPAC4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline
SMILESNc1ccc(C2CN=C(N3CCCC3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H20ClN3/c20-14-5-8-16-17(11-14)18(13-3-6-15(21)7-4-13)12-22-19(16)23-9-1-2-10-23/h3-8,11,18H,1-2,9-10,12,21H2
InChIKeyGFDQNHWGGSTJRZ-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.91
Rot. Bonds1

About 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline

4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline (PubChem CID 24769747) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline.

Molecular Properties

Compound Name4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline
PubChem CID24769747
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline
SMILESNc1ccc(C2CN=C(N3CCCC3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H20ClN3/c20-14-5-8-16-17(11-14)18(13-3-6-15(21)7-4-13)12-22-19(16)23-9-1-2-10-23/h3-8,11,18H,1-2,9-10,12,21H2
InChIKeyGFDQNHWGGSTJRZ-UHFFFAOYSA-N
XLogP3.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.91
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-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline?
The IUPAC name of 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline (CID 24769747) is 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline.
What is the SMILES notation for 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline?
The canonical SMILES for 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline is Nc1ccc(C2CN=C(N3CCCC3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline?
The InChIKey is GFDQNHWGGSTJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c20-14-5-8-16-17(11-14)18(13-3-6-15(21)7-4-13)12-22-19(16)23-9-1-2-10-23/h3-8,11,18H,1-2,9-10,12,21H2.
What are the key properties of 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline?
4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline has a molecular weight of 325.84 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-pyrrolidin-1-yl-3,4-dihydroisoquinolin-4-yl)aniline is sourced from PubChem (CID 24769747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).