[amino-(butan-2-ylamino)methylidene]-methylideneazanium

C6H14N3+ — CID 163802497

IUPAC[amino-(butan-2-ylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(N)NC(C)CC
InChIInChI=1S/C6H13N3/c1-4-5(2)9-6(7)8-3/h5H,3-4H2,1-2H3,(H2,7,9)/p+1
InChIKeyHOFQJNGAOQKKCN-UHFFFAOYSA-O
MW128.20 g/mol
LogP-0.54
Rot. Bonds2

About [amino-(butan-2-ylamino)methylidene]-methylideneazanium

[amino-(butan-2-ylamino)methylidene]-methylideneazanium (PubChem CID 163802497) has the molecular formula C6H14N3+ and a molecular weight of 128.20 g/mol. Its IUPAC name is [amino-(butan-2-ylamino)methylidene]-methylideneazanium.

Molecular Properties

Compound Name[amino-(butan-2-ylamino)methylidene]-methylideneazanium
PubChem CID163802497
Molecular FormulaC6H14N3+
Molecular Weight128.20 g/mol
Exact Mass128.12
IUPAC Name[amino-(butan-2-ylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(N)NC(C)CC
InChIInChI=1S/C6H13N3/c1-4-5(2)9-6(7)8-3/h5H,3-4H2,1-2H3,(H2,7,9)/p+1
InChIKeyHOFQJNGAOQKKCN-UHFFFAOYSA-O
XLogP-0.54
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [amino-(butan-2-ylamino)methylidene]-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2R)-butan-2-yl]oxamide
CID 124605597
2-N-butan-2-yl-4-methylpent-1-ene-2,3-diamine
CID 144707710
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
calcium;N-butan-2-ylcarbamothioate;carbamothioate
CID 118002354
1,3-di(butan-2-yl)thiourea
CID 5366322
N-butan-2-ylcarbamoyl iodide
CID 118554163
3-amino-N-butan-2-ylpropanamide
CID 16784988
3-amino-N-[(2S)-butan-2-yl]butanamide
CID 142118681
5-amino-N-butan-2-yl-2-methylpentanamide
CID 112515136
1-butan-2-yl-3-methylthiourea
CID 12906295
N-butan-2-yl-3-silylbut-2-en-2-amine
CID 174047841
CID 162685226
CID 162685226

Frequently Asked Questions

What is the IUPAC name of [amino-(butan-2-ylamino)methylidene]-methylideneazanium?
The IUPAC name of [amino-(butan-2-ylamino)methylidene]-methylideneazanium (CID 163802497) is [amino-(butan-2-ylamino)methylidene]-methylideneazanium.
What is the SMILES notation for [amino-(butan-2-ylamino)methylidene]-methylideneazanium?
The canonical SMILES for [amino-(butan-2-ylamino)methylidene]-methylideneazanium is C=[N+]=C(N)NC(C)CC.
What is the InChIKey of [amino-(butan-2-ylamino)methylidene]-methylideneazanium?
The InChIKey is HOFQJNGAOQKKCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13N3/c1-4-5(2)9-6(7)8-3/h5H,3-4H2,1-2H3,(H2,7,9)/p+1.
What are the key properties of [amino-(butan-2-ylamino)methylidene]-methylideneazanium?
[amino-(butan-2-ylamino)methylidene]-methylideneazanium has a molecular weight of 128.20 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(butan-2-ylamino)methylidene]-methylideneazanium is sourced from PubChem (CID 163802497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).