2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride

C16H18Cl2N2 — CID 172723144

IUPAC2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
SMILESCC(=N\c1ccccc1)/C(C)=N/c1ccccc1.Cl.Cl
InChIInChI=1S/C16H16N2.2ClH/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;/h3-12H,1-2H3;2*1H/b17-13+,18-14+;;
InChIKeyGUDIRODBICKOPA-LMSDAIJJSA-N
MW309.24 g/mol
LogP5.42
Rot. Bonds3

About 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride

2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride (PubChem CID 172723144) has the molecular formula C16H18Cl2N2 and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride.

Molecular Properties

Compound Name2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
PubChem CID172723144
Molecular FormulaC16H18Cl2N2
Molecular Weight309.24 g/mol
Exact Mass308.08
IUPAC Name2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
SMILESCC(=N\c1ccccc1)/C(C)=N/c1ccccc1.Cl.Cl
InChIInChI=1S/C16H16N2.2ClH/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;/h3-12H,1-2H3;2*1H/b17-13+,18-14+;;
InChIKeyGUDIRODBICKOPA-LMSDAIJJSA-N
XLogP5.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.24
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
CID 164938268
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CID 140654060
bis(2-phenylguanidine);dihydrochloride
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4-(C-methyl-N-phenylcarbonimidoyl)phenol
CID 135442227
1-N',4-N'-diphenylbenzene-1,4-dicarboximidamide;dihydrochloride
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(E)-N,4-diphenylbut-3-en-2-imine
CID 5382915
1-[3-(C-methyl-N-phenylcarbonimidoyl)-2-benzofuran-1-yl]-N-phenylethanimine
CID 90442429
difluoromethyl N-phenylethanimidothioate
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CID 91130505

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride?
The IUPAC name of 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride (CID 172723144) is 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride.
What is the SMILES notation for 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride?
The canonical SMILES for 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride is CC(=N\c1ccccc1)/C(C)=N/c1ccccc1.Cl.Cl.
What is the InChIKey of 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride?
The InChIKey is GUDIRODBICKOPA-LMSDAIJJSA-N. The full InChI is InChI=1S/C16H16N2.2ClH/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;/h3-12H,1-2H3;2*1H/b17-13+,18-14+;;.
What are the key properties of 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride?
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride is sourced from PubChem (CID 172723144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).