N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

C20H29N3O — CID 56669366

IUPACN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCc1ccc(-c2nc(CNCCN3CCCC3)co2)cc1
InChIInChI=1S/C20H29N3O/c1-2-3-6-17-7-9-18(10-8-17)20-22-19(16-24-20)15-21-11-14-23-12-4-5-13-23/h7-10,16,21H,2-6,11-15H2,1H3
InChIKeyUSVGJYFBUIUTQE-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.87
Rot. Bonds9

About N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 56669366) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID56669366
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCc1ccc(-c2nc(CNCCN3CCCC3)co2)cc1
InChIInChI=1S/C20H29N3O/c1-2-3-6-17-7-9-18(10-8-17)20-22-19(16-24-20)15-21-11-14-23-12-4-5-13-23/h7-10,16,21H,2-6,11-15H2,1H3
InChIKeyUSVGJYFBUIUTQE-UHFFFAOYSA-N
XLogP3.87
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.87
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-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (CID 56669366) is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is CCCCc1ccc(-c2nc(CNCCN3CCCC3)co2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is USVGJYFBUIUTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-2-3-6-17-7-9-18(10-8-17)20-22-19(16-24-20)15-21-11-14-23-12-4-5-13-23/h7-10,16,21H,2-6,11-15H2,1H3.
What are the key properties of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 327.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 56669366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).