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

C21H27N3 — CID 19820448

IUPACN-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
SMILESc1ccc(C(CCN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C21H27N3/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-24-21-22-15-8-3-9-16-23-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,22,23,24)
InChIKeyHGLQGBBNGWFAEV-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.93
Rot. Bonds5

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

N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine (PubChem CID 19820448) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
PubChem CID19820448
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC NameN-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine
SMILESc1ccc(C(CCN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIInChI=1S/C21H27N3/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-24-21-22-15-8-3-9-16-23-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,22,23,24)
InChIKeyHGLQGBBNGWFAEV-UHFFFAOYSA-N
XLogP3.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 20293994
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CID 16048003
2-[3-[7-[3-[[Amino-(3,3-diphenylpropylamino)methylidene]amino]propylamino]heptylamino]propyl]-1-(3,3-diphenylpropyl)guanidine
CID 44412091
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CID 10537295
1,2-Dibenzylguanidine;hydrobromide
CID 12549981
N-pentyl-1-(2-phenylethyl)-4,5-dihydroimidazol-2-amine
CID 44337515
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CID 44531634
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Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The IUPAC name of N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine (CID 19820448) is N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine.
What is the SMILES notation for N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The canonical SMILES for N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine is c1ccc(C(CCN/C2=N/CCCCCN2)c2ccccc2)cc1.
What is the InChIKey of N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
The InChIKey is HGLQGBBNGWFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-24-21-22-15-8-3-9-16-23-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,22,23,24).
What are the key properties of N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine?
N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine has a molecular weight of 321.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine is sourced from PubChem (CID 19820448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).