2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine

C27H31N3 — CID 164880589

IUPAC2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN(C)c1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C27H31N3/c1-28(2)25-14-13-24-18-29(16-15-23(24)17-25)26-19-30(20-26)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,26-27H,15-16,18-20H2,1-2H3
InChIKeyRMUGWZRAKWYNAT-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.58
Rot. Bonds5

About 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine

2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 164880589) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID164880589
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN(C)c1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C27H31N3/c1-28(2)25-14-13-24-18-29(16-15-23(24)17-25)26-19-30(20-26)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,26-27H,15-16,18-20H2,1-2H3
InChIKeyRMUGWZRAKWYNAT-UHFFFAOYSA-N
XLogP4.58
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 164880589) is 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine is CN(C)c1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2.
What is the InChIKey of 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is RMUGWZRAKWYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-28(2)25-14-13-24-18-29(16-15-23(24)17-25)26-19-30(20-26)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,26-27H,15-16,18-20H2,1-2H3.
What are the key properties of 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 397.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 164880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).