2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine

C28H60N2O2 — CID 90659639

IUPAC2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCNCCCN.CCCCOCC1CO1
InChIInChI=1S/C21H46N2.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-8-5-7-6-9-7/h23H,2-22H2,1H3;7H,2-6H2,1H3
InChIKeyFPCAUTIOJQXJOP-UHFFFAOYSA-N
MW456.80 g/mol
LogP7.39
Rot. Bonds25

About 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine

2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine (PubChem CID 90659639) has the molecular formula C28H60N2O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine.

Molecular Properties

Compound Name2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine
PubChem CID90659639
Molecular FormulaC28H60N2O2
Molecular Weight456.80 g/mol
Exact Mass456.47
IUPAC Name2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCNCCCN.CCCCOCC1CO1
InChIInChI=1S/C21H46N2.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-8-5-7-6-9-7/h23H,2-22H2,1H3;7H,2-6H2,1H3
InChIKeyFPCAUTIOJQXJOP-UHFFFAOYSA-N
XLogP7.39
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
CID 166063430
CID 166063430
2-(pentoxymethyl)oxirane
CID 160890113
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
dimethyl-octyl-[3-(oxiran-2-ylmethoxy)propyl]silane
CID 163299953
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine?
The IUPAC name of 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine (CID 90659639) is 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine.
What is the SMILES notation for 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine?
The canonical SMILES for 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine is CCCCCCCCCCCCCCCCCCNCCCN.CCCCOCC1CO1.
What is the InChIKey of 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine?
The InChIKey is FPCAUTIOJQXJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2.C7H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-8-5-7-6-9-7/h23H,2-22H2,1H3;7H,2-6H2,1H3.
What are the key properties of 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine?
2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine has a molecular weight of 456.80 g/mol, XLogP of 7.39, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)oxirane;N'-octadecylpropane-1,3-diamine is sourced from PubChem (CID 90659639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).