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

C28H33N3 — CID 164880742

IUPAC2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCCNc1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C28H33N3/c1-2-16-29-26-14-13-25-19-30(17-15-24(25)18-26)27-20-31(21-27)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,18,27-29H,2,15-17,19-21H2,1H3
InChIKeyXBMODASLGJVQKE-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.34
Rot. Bonds7

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

2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 164880742) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID164880742
Molecular FormulaC28H33N3
Molecular Weight411.59 g/mol
Exact Mass411.27
IUPAC Name2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCCNc1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C28H33N3/c1-2-16-29-26-14-13-25-19-30(17-15-24(25)18-26)27-20-31(21-27)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,18,27-29H,2,15-17,19-21H2,1H3
InChIKeyXBMODASLGJVQKE-UHFFFAOYSA-N
XLogP5.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 164880742) is 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine is CCCNc1ccc2c(c1)CCN(C1CN(C(c3ccccc3)c3ccccc3)C1)C2.
What is the InChIKey of 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is XBMODASLGJVQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3/c1-2-16-29-26-14-13-25-19-30(17-15-24(25)18-26)27-20-31(21-27)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,18,27-29H,2,15-17,19-21H2,1H3.
What are the key properties of 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine?
2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 411.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylazetidin-3-yl)-N-propyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 164880742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).