N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine

C13H23N3O2 — CID 127923306

IUPACN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine
SMILESCN(Cc1nc(C(C)(C)C)no1)C[C@@H]1CCCO1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-14-11(18-15-12)9-16(4)8-10-6-5-7-17-10/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyRZLIIQIANPXYPD-JTQLQIEISA-N
MW253.35 g/mol
LogP1.98
Rot. Bonds4

About N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 127923306) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID127923306
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine
SMILESCN(Cc1nc(C(C)(C)C)no1)C[C@@H]1CCCO1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-14-11(18-15-12)9-16(4)8-10-6-5-7-17-10/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyRZLIIQIANPXYPD-JTQLQIEISA-N
XLogP1.98
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 94819408
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 106636894
ethane;N,2,2-trimethyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 156714058
2-[5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 63236755
N-methyl-1-[(2S)-oxolan-2-yl]-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 127923318
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442635
N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 42395527
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79705553
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656436
2-cyclopropyl-1-N-methyl-1-N-(oxolan-2-ylmethyl)propane-1,2-diamine
CID 61435769
N-(oxolan-2-ylmethyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopentanamine
CID 127377767
N',2,2-trimethyl-N'-(oxolan-2-ylmethyl)butane-1,4-diamine
CID 65246933

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine (CID 127923306) is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine is CN(Cc1nc(C(C)(C)C)no1)C[C@@H]1CCCO1.
What is the InChIKey of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is RZLIIQIANPXYPD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)12-14-11(18-15-12)9-16(4)8-10-6-5-7-17-10/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine?
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 253.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 127923306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).