N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide

C11H20N4 — CID 176525237

IUPACN-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide
SMILES[H]/N=C(CC)/N=C(\N)N(CC#C)C(C)CC
InChIInChI=1S/C11H20N4/c1-5-8-15(9(4)6-2)11(13)14-10(12)7-3/h1,9H,6-8H2,2-4H3,(H3,12,13,14)
InChIKeyLHMMUPIUHPLJSX-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.42
Rot. Bonds4

About N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide

N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide (PubChem CID 176525237) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide.

Molecular Properties

Compound NameN-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide
PubChem CID176525237
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC NameN-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide
SMILES[H]/N=C(CC)/N=C(\N)N(CC#C)C(C)CC
InChIInChI=1S/C11H20N4/c1-5-8-15(9(4)6-2)11(13)14-10(12)7-3/h1,9H,6-8H2,2-4H3,(H3,12,13,14)
InChIKeyLHMMUPIUHPLJSX-UHFFFAOYSA-N
XLogP1.42
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide?
The IUPAC name of N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide (CID 176525237) is N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide.
What is the SMILES notation for N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide?
The canonical SMILES for N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide is [H]/N=C(CC)/N=C(\N)N(CC#C)C(C)CC.
What is the InChIKey of N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide?
The InChIKey is LHMMUPIUHPLJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-5-8-15(9(4)6-2)11(13)14-10(12)7-3/h1,9H,6-8H2,2-4H3,(H3,12,13,14).
What are the key properties of N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide?
N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide has a molecular weight of 208.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[butan-2-yl(prop-2-ynyl)amino]methylidene]propanimidamide is sourced from PubChem (CID 176525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).