N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C18H27N3O — CID 56678949

IUPACN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCCc1ccc(-c2nc(CNCCN(C)C)co2)cc1
InChIInChI=1S/C18H27N3O/c1-4-5-6-15-7-9-16(10-8-15)18-20-17(14-22-18)13-19-11-12-21(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3
InChIKeyHBUUXNLLVVXMKF-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.34
Rot. Bonds9

About N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 56678949) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID56678949
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCCc1ccc(-c2nc(CNCCN(C)C)co2)cc1
InChIInChI=1S/C18H27N3O/c1-4-5-6-15-7-9-16(10-8-15)18-20-17(14-22-18)13-19-11-12-21(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3
InChIKeyHBUUXNLLVVXMKF-UHFFFAOYSA-N
XLogP3.34
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.34
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]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 56678949) is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CCCCc1ccc(-c2nc(CNCCN(C)C)co2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HBUUXNLLVVXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-5-6-15-7-9-16(10-8-15)18-20-17(14-22-18)13-19-11-12-21(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3.
What are the key properties of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 301.43 g/mol, XLogP of 3.34, 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]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 56678949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).