2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C12H15N3O — CID 114417441

IUPAC2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(C)NCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H15N3O/c1-3-9(2)14-8-10-6-4-5-7-11(10)12(13)15-16/h1,4-7,9,14,16H,8H2,2H3,(H2,13,15)
InChIKeyNFQOBKDZYOLHLT-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.89
Rot. Bonds4

About 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114417441) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114417441
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(C)NCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H15N3O/c1-3-9(2)14-8-10-6-4-5-7-11(10)12(13)15-16/h1,4-7,9,14,16H,8H2,2H3,(H2,13,15)
InChIKeyNFQOBKDZYOLHLT-UHFFFAOYSA-N
XLogP0.89
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 114417441) is 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is C#CC(C)NCc1ccccc1/C(N)=N/O.
What is the InChIKey of 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NFQOBKDZYOLHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-9(2)14-8-10-6-4-5-7-11(10)12(13)15-16/h1,4-7,9,14,16H,8H2,2H3,(H2,13,15).
What are the key properties of 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 217.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114417441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).