N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine

C18H25N3O3 — CID 56775541

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
SMILESCOCc1cc(CC2(NCc3ccc(N(C)C)cc3)COC2)no1
InChIInChI=1S/C18H25N3O3/c1-21(2)16-6-4-14(5-7-16)10-19-18(12-23-13-18)9-15-8-17(11-22-3)24-20-15/h4-8,19H,9-13H2,1-3H3
InChIKeyYNPQEDHAVATPOH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.99
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine

N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine (PubChem CID 56775541) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
PubChem CID56775541
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
SMILESCOCc1cc(CC2(NCc3ccc(N(C)C)cc3)COC2)no1
InChIInChI=1S/C18H25N3O3/c1-21(2)16-6-4-14(5-7-16)10-19-18(12-23-13-18)9-15-8-17(11-22-3)24-20-15/h4-8,19H,9-13H2,1-3H3
InChIKeyYNPQEDHAVATPOH-UHFFFAOYSA-N
XLogP1.99
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine (CID 56775541) is N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine is COCc1cc(CC2(NCc3ccc(N(C)C)cc3)COC2)no1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The InChIKey is YNPQEDHAVATPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-21(2)16-6-4-14(5-7-16)10-19-18(12-23-13-18)9-15-8-17(11-22-3)24-20-15/h4-8,19H,9-13H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine has a molecular weight of 331.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine is sourced from PubChem (CID 56775541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).