2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride

C15H19ClN6 — CID 90644414

IUPAC2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H18N6.ClH/c16-14(17)20-12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)21-15(18)19;/h1-7,9H,8H2,(H4,16,17,20)(H4,18,19,21);1H
InChIKeyIIOGAAVYZZTJGR-UHFFFAOYSA-N
MW318.81 g/mol
LogP1.51
Rot. Bonds4

About 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride

2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride (PubChem CID 90644414) has the molecular formula C15H19ClN6 and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride
PubChem CID90644414
Molecular FormulaC15H19ClN6
Molecular Weight318.81 g/mol
Exact Mass318.14
IUPAC Name2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H18N6.ClH/c16-14(17)20-12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)21-15(18)19;/h1-7,9H,8H2,(H4,16,17,20)(H4,18,19,21);1H
InChIKeyIIOGAAVYZZTJGR-UHFFFAOYSA-N
XLogP1.51
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride (CID 90644414) is 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride is Cl.NC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride?
The InChIKey is IIOGAAVYZZTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6.ClH/c16-14(17)20-12-6-4-10(5-7-12)8-11-2-1-3-13(9-11)21-15(18)19;/h1-7,9H,8H2,(H4,16,17,20)(H4,18,19,21);1H.
What are the key properties of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride?
2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride has a molecular weight of 318.81 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 90644414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).