N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine

C16H32N4O — CID 142401903

IUPACN-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCc1coc(CN)n1
InChIInChI=1S/C16H32N4O/c1-3-7-14(4-2)19-11-6-10-18-9-5-8-15-13-21-16(12-17)20-15/h13-14,18-19H,3-12,17H2,1-2H3
InChIKeyIXLOYWAGWRXCAT-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.21
Rot. Bonds13

About N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine

N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine (PubChem CID 142401903) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
PubChem CID142401903
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC NameN-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCc1coc(CN)n1
InChIInChI=1S/C16H32N4O/c1-3-7-14(4-2)19-11-6-10-18-9-5-8-15-13-21-16(12-17)20-15/h13-14,18-19H,3-12,17H2,1-2H3
InChIKeyIXLOYWAGWRXCAT-UHFFFAOYSA-N
XLogP2.21
TPSA76.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The IUPAC name of N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine (CID 142401903) is N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The canonical SMILES for N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine is CCCC(CC)NCCCNCCCc1coc(CN)n1.
What is the InChIKey of N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
The InChIKey is IXLOYWAGWRXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-3-7-14(4-2)19-11-6-10-18-9-5-8-15-13-21-16(12-17)20-15/h13-14,18-19H,3-12,17H2,1-2H3.
What are the key properties of N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine?
N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine has a molecular weight of 296.46 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N'-hexan-3-ylpropane-1,3-diamine is sourced from PubChem (CID 142401903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).