2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine

C16H29N3O2 — CID 114458872

IUPAC2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(CC2CCCCCC2)n1
InChIInChI=1S/C16H29N3O2/c1-3-10-20-12-16(2,17)15-18-14(21-19-15)11-13-8-6-4-5-7-9-13/h13H,3-12,17H2,1-2H3
InChIKeyCGKYDIBTHHICDU-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.18
Rot. Bonds7

About 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine

2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 114458872) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID114458872
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(CC2CCCCCC2)n1
InChIInChI=1S/C16H29N3O2/c1-3-10-20-12-16(2,17)15-18-14(21-19-15)11-13-8-6-4-5-7-9-13/h13H,3-12,17H2,1-2H3
InChIKeyCGKYDIBTHHICDU-UHFFFAOYSA-N
XLogP3.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(Cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
CID 71757439
5-Cycloheptyl-3-(methoxymethyl)-1,2,4-oxadiazole
CID 71931348
5-Cycloheptyl-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 72014868
N-[1-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]acetamide
CID 84586277
1-[3-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 93675388
1-[5-(Cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61354135
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 61392983
1-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 79952700
1-[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103145975
4-Methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103145986
1-[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 103145987
3-Methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103146071

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 114458872) is 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(CC2CCCCCC2)n1.
What is the InChIKey of 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is CGKYDIBTHHICDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-10-20-12-16(2,17)15-18-14(21-19-15)11-13-8-6-4-5-7-9-13/h13H,3-12,17H2,1-2H3.
What are the key properties of 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 295.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 114458872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).