1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol

C15H24N2O4 — CID 114491610

IUPAC1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCCNCc1ccc(OCC(C)(O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-16-9-12-6-7-14(13(8-12)17(19)20)21-10-15(4,18)11(2)3/h6-8,11,16,18H,5,9-10H2,1-4H3
InChIKeyDESNILXJDFXUDV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.49
Rot. Bonds8

About 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol

1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 114491610) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
PubChem CID114491610
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCCNCc1ccc(OCC(C)(O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-16-9-12-6-7-14(13(8-12)17(19)20)21-10-15(4,18)11(2)3/h6-8,11,16,18H,5,9-10H2,1-4H3
InChIKeyDESNILXJDFXUDV-UHFFFAOYSA-N
XLogP2.49
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
1-(4-ethyl-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol (CID 114491610) is 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol is CCNCc1ccc(OCC(C)(O)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is DESNILXJDFXUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-16-9-12-6-7-14(13(8-12)17(19)20)21-10-15(4,18)11(2)3/h6-8,11,16,18H,5,9-10H2,1-4H3.
What are the key properties of 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol?
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114491610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).