N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine

C12H16N4O — CID 6490648

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine
SMILESCc1nonc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C12H16N4O/c1-9-12(15-17-14-9)13-8-10-4-6-11(7-5-10)16(2)3/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyUMLKLPBCGCBJAI-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.06
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine

N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine (PubChem CID 6490648) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine
PubChem CID6490648
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine
SMILESCc1nonc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C12H16N4O/c1-9-12(15-17-14-9)13-8-10-4-6-11(7-5-10)16(2)3/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyUMLKLPBCGCBJAI-UHFFFAOYSA-N
XLogP2.06
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine (CID 6490648) is N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine is Cc1nonc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine?
The InChIKey is UMLKLPBCGCBJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-12(15-17-14-9)13-8-10-4-6-11(7-5-10)16(2)3/h4-7H,8H2,1-3H3,(H,13,15).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine?
N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine has a molecular weight of 232.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-methyl-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 6490648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).