1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride

C16H25ClN2O4 — CID 138398531

IUPAC1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1cccc([N+](=O)[O-])c1OCCN(CC)CC.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-4-8-15(19)13-9-7-10-14(18(20)21)16(13)22-12-11-17(5-2)6-3;/h7,9-10H,4-6,8,11-12H2,1-3H3;1H
InChIKeySMRWUDYXSJCZDW-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.72
Rot. Bonds10

About 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride

1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride (PubChem CID 138398531) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
PubChem CID138398531
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1cccc([N+](=O)[O-])c1OCCN(CC)CC.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-4-8-15(19)13-9-7-10-14(18(20)21)16(13)22-12-11-17(5-2)6-3;/h7,9-10H,4-6,8,11-12H2,1-3H3;1H
InChIKeySMRWUDYXSJCZDW-UHFFFAOYSA-N
XLogP3.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
2-(2,6-dimethylphenoxy)-N,N-diethylethanamine;hydrobromide
CID 3052735
N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
CID 84553927
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride (CID 138398531) is 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride is CCCC(=O)c1cccc([N+](=O)[O-])c1OCCN(CC)CC.Cl.
What is the InChIKey of 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride?
The InChIKey is SMRWUDYXSJCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-4-8-15(19)13-9-7-10-14(18(20)21)16(13)22-12-11-17(5-2)6-3;/h7,9-10H,4-6,8,11-12H2,1-3H3;1H.
What are the key properties of 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride?
1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 138398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).