butane-1,4-diamine;2-ethylperoxybenzaldehyde

C13H22N2O3 — CID 175027682

IUPACbutane-1,4-diamine;2-ethylperoxybenzaldehyde
SMILESCCOOc1ccccc1C=O.NCCCCN
InChIInChI=1S/C9H10O3.C4H12N2/c1-2-11-12-9-6-4-3-5-8(9)7-10;5-3-1-2-4-6/h3-7H,2H2,1H3;1-6H2
InChIKeyWEBSACKAVVTJAB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.51
Rot. Bonds7

About butane-1,4-diamine;2-ethylperoxybenzaldehyde

butane-1,4-diamine;2-ethylperoxybenzaldehyde (PubChem CID 175027682) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is butane-1,4-diamine;2-ethylperoxybenzaldehyde.

Molecular Properties

Compound Namebutane-1,4-diamine;2-ethylperoxybenzaldehyde
PubChem CID175027682
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namebutane-1,4-diamine;2-ethylperoxybenzaldehyde
SMILESCCOOc1ccccc1C=O.NCCCCN
InChIInChI=1S/C9H10O3.C4H12N2/c1-2-11-12-9-6-4-3-5-8(9)7-10;5-3-1-2-4-6/h3-7H,2H2,1H3;1-6H2
InChIKeyWEBSACKAVVTJAB-UHFFFAOYSA-N
XLogP1.51
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-methylperoxybenzaldehyde
CID 23505479
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde
CID 90951138
2-(4-amino-2-phenylbutan-2-yl)oxybenzaldehyde
CID 57147014
(2-formylphenyl) ethanesulfonate
CID 142982567
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
ethyl 2-(2-formylphenoxy)-2-phenylacetate
CID 15741875
2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde
CID 135078263

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;2-ethylperoxybenzaldehyde?
The IUPAC name of butane-1,4-diamine;2-ethylperoxybenzaldehyde (CID 175027682) is butane-1,4-diamine;2-ethylperoxybenzaldehyde.
What is the SMILES notation for butane-1,4-diamine;2-ethylperoxybenzaldehyde?
The canonical SMILES for butane-1,4-diamine;2-ethylperoxybenzaldehyde is CCOOc1ccccc1C=O.NCCCCN.
What is the InChIKey of butane-1,4-diamine;2-ethylperoxybenzaldehyde?
The InChIKey is WEBSACKAVVTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C4H12N2/c1-2-11-12-9-6-4-3-5-8(9)7-10;5-3-1-2-4-6/h3-7H,2H2,1H3;1-6H2.
What are the key properties of butane-1,4-diamine;2-ethylperoxybenzaldehyde?
butane-1,4-diamine;2-ethylperoxybenzaldehyde has a molecular weight of 254.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;2-ethylperoxybenzaldehyde is sourced from PubChem (CID 175027682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).