N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine

C21H24N2O2 — CID 54846862

IUPACN-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine
SMILESCNCc1noc(-c2ccc(OCCCc3ccccc3)cc2)c1C
InChIInChI=1S/C21H24N2O2/c1-16-20(15-22-2)23-25-21(16)18-10-12-19(13-11-18)24-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,22H,6,9,14-15H2,1-2H3
InChIKeyNQUBVCUTXJPGAO-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.38
Rot. Bonds8

About N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine

N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine (PubChem CID 54846862) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine
PubChem CID54846862
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine
SMILESCNCc1noc(-c2ccc(OCCCc3ccccc3)cc2)c1C
InChIInChI=1S/C21H24N2O2/c1-16-20(15-22-2)23-25-21(16)18-10-12-19(13-11-18)24-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,22H,6,9,14-15H2,1-2H3
InChIKeyNQUBVCUTXJPGAO-UHFFFAOYSA-N
XLogP4.38
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine (CID 54846862) is N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine is CNCc1noc(-c2ccc(OCCCc3ccccc3)cc2)c1C.
What is the InChIKey of N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine?
The InChIKey is NQUBVCUTXJPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-20(15-22-2)23-25-21(16)18-10-12-19(13-11-18)24-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,22H,6,9,14-15H2,1-2H3.
What are the key properties of N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine?
N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine has a molecular weight of 336.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 54846862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).