N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine

C22H23N3 — CID 50852337

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine
SMILESc1ccc2c(c1)CCc1ccccc1N2CCCNc1ccncc1
InChIInChI=1S/C22H23N3/c1-3-8-21-18(6-1)10-11-19-7-2-4-9-22(19)25(21)17-5-14-24-20-12-15-23-16-13-20/h1-4,6-9,12-13,15-16H,5,10-11,14,17H2,(H,23,24)
InChIKeyPKIBCFSHZRXURS-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.82
Rot. Bonds5

About N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine (PubChem CID 50852337) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine
PubChem CID50852337
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine
SMILESc1ccc2c(c1)CCc1ccccc1N2CCCNc1ccncc1
InChIInChI=1S/C22H23N3/c1-3-8-21-18(6-1)10-11-19-7-2-4-9-22(19)25(21)17-5-14-24-20-12-15-23-16-13-20/h1-4,6-9,12-13,15-16H,5,10-11,14,17H2,(H,23,24)
InChIKeyPKIBCFSHZRXURS-UHFFFAOYSA-N
XLogP4.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine (CID 50852337) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine is c1ccc2c(c1)CCc1ccccc1N2CCCNc1ccncc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine?
The InChIKey is PKIBCFSHZRXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-3-8-21-18(6-1)10-11-19-7-2-4-9-22(19)25(21)17-5-14-24-20-12-15-23-16-13-20/h1-4,6-9,12-13,15-16H,5,10-11,14,17H2,(H,23,24).
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine has a molecular weight of 329.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine is sourced from PubChem (CID 50852337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).