N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine

C8H14ClN3O — CID 106956582

IUPACN-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCCC(C)N(C)c1nnc(CCl)o1
InChIInChI=1S/C8H14ClN3O/c1-4-6(2)12(3)8-11-10-7(5-9)13-8/h6H,4-5H2,1-3H3
InChIKeyRWMMLCHPFIVOBZ-UHFFFAOYSA-N
MW203.67 g/mol
LogP2.04
Rot. Bonds4

About N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine

N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106956582) has the molecular formula C8H14ClN3O and a molecular weight of 203.67 g/mol. Its IUPAC name is N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106956582
Molecular FormulaC8H14ClN3O
Molecular Weight203.67 g/mol
Exact Mass203.08
IUPAC NameN-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCCC(C)N(C)c1nnc(CCl)o1
InChIInChI=1S/C8H14ClN3O/c1-4-6(2)12(3)8-11-10-7(5-9)13-8/h6H,4-5H2,1-3H3
InChIKeyRWMMLCHPFIVOBZ-UHFFFAOYSA-N
XLogP2.04
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106956582) is N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine is CCC(C)N(C)c1nnc(CCl)o1.
What is the InChIKey of N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is RWMMLCHPFIVOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3O/c1-4-6(2)12(3)8-11-10-7(5-9)13-8/h6H,4-5H2,1-3H3.
What are the key properties of N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 203.67 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(chloromethyl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).