N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine

C20H25N3 — CID 19820460

IUPACN-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
SMILESc1ccc(C(CN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C20H25N3/c1-4-10-17(11-5-1)19(18-12-6-2-7-13-18)16-23-20-21-14-8-3-9-15-22-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,21,22,23)
InChIKeyGPGUFBWMKUTPFT-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.54
Rot. Bonds4

About N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine

N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine (PubChem CID 19820460) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
PubChem CID19820460
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC NameN-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
SMILESc1ccc(C(CN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C20H25N3/c1-4-10-17(11-5-1)19(18-12-6-2-7-13-18)16-23-20-21-14-8-3-9-15-22-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,21,22,23)
InChIKeyGPGUFBWMKUTPFT-UHFFFAOYSA-N
XLogP3.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The IUPAC name of N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine (CID 19820460) is N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine is c1ccc(C(CN/C2=N/CCCCCN2)c2ccccc2)cc1.
What is the InChIKey of N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The InChIKey is GPGUFBWMKUTPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3/c1-4-10-17(11-5-1)19(18-12-6-2-7-13-18)16-23-20-21-14-8-3-9-15-22-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,21,22,23).
What are the key properties of N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine has a molecular weight of 307.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine is sourced from PubChem (CID 19820460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).