N'-butan-2-yl-N-methanimidoylmethanimidamide

C6H13N3 — CID 176516887

IUPACN'-butan-2-yl-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N/C=N/C(C)CC
InChIInChI=1S/C6H13N3/c1-3-6(2)9-5-8-4-7/h4-6H,3H2,1-2H3,(H2,7,8,9)
InChIKeyLVKVLIITOWRNMP-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.01
Rot. Bonds4

About N'-butan-2-yl-N-methanimidoylmethanimidamide

N'-butan-2-yl-N-methanimidoylmethanimidamide (PubChem CID 176516887) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is N'-butan-2-yl-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-methanimidoylmethanimidamide
PubChem CID176516887
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC NameN'-butan-2-yl-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N/C=N/C(C)CC
InChIInChI=1S/C6H13N3/c1-3-6(2)9-5-8-4-7/h4-6H,3H2,1-2H3,(H2,7,8,9)
InChIKeyLVKVLIITOWRNMP-UHFFFAOYSA-N
XLogP1.01
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 N'-butan-2-yl-N-methanimidoylmethanimidamide?
The IUPAC name of N'-butan-2-yl-N-methanimidoylmethanimidamide (CID 176516887) is N'-butan-2-yl-N-methanimidoylmethanimidamide.
What is the SMILES notation for N'-butan-2-yl-N-methanimidoylmethanimidamide?
The canonical SMILES for N'-butan-2-yl-N-methanimidoylmethanimidamide is [H]/N=C/N/C=N/C(C)CC.
What is the InChIKey of N'-butan-2-yl-N-methanimidoylmethanimidamide?
The InChIKey is LVKVLIITOWRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-3-6(2)9-5-8-4-7/h4-6H,3H2,1-2H3,(H2,7,8,9).
What are the key properties of N'-butan-2-yl-N-methanimidoylmethanimidamide?
N'-butan-2-yl-N-methanimidoylmethanimidamide has a molecular weight of 127.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-methanimidoylmethanimidamide is sourced from PubChem (CID 176516887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).