N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

C12H18ClN3O — CID 106959062

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Nc1nnc(CCl)o1)C1CC2CCC1C2
InChIInChI=1S/C12H18ClN3O/c1-7(10-5-8-2-3-9(10)4-8)14-12-16-15-11(6-13)17-12/h7-10H,2-6H2,1H3,(H,14,16)
InChIKeyNUXVHKSWSREIAT-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.05
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106959062) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106959062
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Nc1nnc(CCl)o1)C1CC2CCC1C2
InChIInChI=1S/C12H18ClN3O/c1-7(10-5-8-2-3-9(10)4-8)14-12-16-15-11(6-13)17-12/h7-10H,2-6H2,1H3,(H,14,16)
InChIKeyNUXVHKSWSREIAT-UHFFFAOYSA-N
XLogP3.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 62870256
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoropyrimidin-2-amine
CID 112703061
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-chloropyridin-2-amine
CID 43098628
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]amino]-N-methylpropanamide
CID 106957266
N-[(1S)-1-cyclopentylethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
CID 166260451
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
CID 80970610
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylpropan-1-amine
CID 124526543
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 75414550
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]ethanesulfonamide
CID 4078136
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 129428929

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 106959062) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is CC(Nc1nnc(CCl)o1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NUXVHKSWSREIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-7(10-5-8-2-3-9(10)4-8)14-12-16-15-11(6-13)17-12/h7-10H,2-6H2,1H3,(H,14,16).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 255.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106959062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).