5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C15H20Cl3N5 — CID 44529841

IUPAC5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C15H19Cl2N5.ClH/c16-11-5-4-10(8-12(11)17)9-22-14(19)20-13(18)21-15(22)6-2-1-3-7-15;/h4-5,8H,1-3,6-7,9H2,(H4,18,19,20,21);1H
InChIKeyQDDPWIJSGZVHGH-UHFFFAOYSA-N
MW376.72 g/mol
LogP3.52
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 44529841) has the molecular formula C15H20Cl3N5 and a molecular weight of 376.72 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID44529841
Molecular FormulaC15H20Cl3N5
Molecular Weight376.72 g/mol
Exact Mass375.08
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C15H19Cl2N5.ClH/c16-11-5-4-10(8-12(11)17)9-22-14(19)20-13(18)21-15(22)6-2-1-3-7-15;/h4-5,8H,1-3,6-7,9H2,(H4,18,19,20,21);1H
InChIKeyQDDPWIJSGZVHGH-UHFFFAOYSA-N
XLogP3.52
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Olanexidine
CID 636391
1-(Diaminomethylidene)-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 11426470
1-[2-(3,4-Dichlorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 135386343
Guanidine, (3,4-dichlorobenzyl)-
CID 39441
1-[(3,4-dichlorophenyl)methyl]-4-(4,5-dihydro-1H-imidazol-2-yl)piperazine;dihydroiodide
CID 91800805
6-(3-Chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 17060772
6-[2-(3,4-dichlorophenyl)ethylimino]-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000534
Olanexidine hydrochloride anhydrous
CID 6918362
N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride
CID 44523201
3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
CID 44523205
1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride
CID 44523211
1-[(3,4-dichlorophenyl)methyl]-4-(4,5-dihydro-1H-imidazol-2-yl)piperazine
CID 91800806

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 44529841) is 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCCCC2)N(Cc2ccc(Cl)c(Cl)c2)C(N)=N1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is QDDPWIJSGZVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5.ClH/c16-11-5-4-10(8-12(11)17)9-22-14(19)20-13(18)21-15(22)6-2-1-3-7-15;/h4-5,8H,1-3,6-7,9H2,(H4,18,19,20,21);1H.
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 376.72 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 44529841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).