N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide

C9H13N5 — CID 89349684

IUPACN,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide
SMILES[H]/N=C(C(=N/N)/N(C)N)\c1ccccc1
InChIInChI=1S/C9H13N5/c1-14(12)9(13-11)8(10)7-5-3-2-4-6-7/h2-6,10H,11-12H2,1H3/b10-8+,13-9-
InChIKeyPDWSAJQLUIDXTN-VDSCFQBISA-N
MW191.24 g/mol
LogP0.13
Rot. Bonds2

About N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide

N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide (PubChem CID 89349684) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide
PubChem CID89349684
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC NameN,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide
SMILES[H]/N=C(C(=N/N)/N(C)N)\c1ccccc1
InChIInChI=1S/C9H13N5/c1-14(12)9(13-11)8(10)7-5-3-2-4-6-7/h2-6,10H,11-12H2,1H3/b10-8+,13-9-
InChIKeyPDWSAJQLUIDXTN-VDSCFQBISA-N
XLogP0.13
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide?
The IUPAC name of N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide (CID 89349684) is N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide.
What is the SMILES notation for N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide?
The canonical SMILES for N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide is [H]/N=C(C(=N/N)/N(C)N)\c1ccccc1.
What is the InChIKey of N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide?
The InChIKey is PDWSAJQLUIDXTN-VDSCFQBISA-N. The full InChI is InChI=1S/C9H13N5/c1-14(12)9(13-11)8(10)7-5-3-2-4-6-7/h2-6,10H,11-12H2,1H3/b10-8+,13-9-.
What are the key properties of N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide?
N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide has a molecular weight of 191.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-imino-N-methyl-2-phenylethanimidamide is sourced from PubChem (CID 89349684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).