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

C15H18N6 — CID 90644415

IUPAC2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H18N6/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)
InChIKeyFGIPJLVOQJJYPT-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.09
Rot. Bonds4

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

2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine (PubChem CID 90644415) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine
PubChem CID90644415
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H18N6/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)
InChIKeyFGIPJLVOQJJYPT-UHFFFAOYSA-N
XLogP1.09
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.09
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?
The IUPAC name of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine (CID 90644415) is 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine?
The canonical SMILES for 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine is NC(N)=Nc1ccc(Cc2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine?
The InChIKey is FGIPJLVOQJJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/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).
What are the key properties of 2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine?
2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine has a molecular weight of 282.35 g/mol, XLogP of 1.09, 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 is sourced from PubChem (CID 90644415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).