2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol

C12H18N2O4 — CID 82216660

IUPAC2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
SMILESCCOc1ccc(C(O)CN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-18-12-6-5-9(7-10(12)14(16)17)11(15)8-13(2)3/h5-7,11,15H,4,8H2,1-3H3
InChIKeyNQXKGFAEFITCHW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.59
Rot. Bonds6

About 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol

2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol (PubChem CID 82216660) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
PubChem CID82216660
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
SMILESCCOc1ccc(C(O)CN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-4-18-12-6-5-9(7-10(12)14(16)17)11(15)8-13(2)3/h5-7,11,15H,4,8H2,1-3H3
InChIKeyNQXKGFAEFITCHW-UHFFFAOYSA-N
XLogP1.59
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol?
The IUPAC name of 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol (CID 82216660) is 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol?
The canonical SMILES for 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol is CCOc1ccc(C(O)CN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol?
The InChIKey is NQXKGFAEFITCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-18-12-6-5-9(7-10(12)14(16)17)11(15)8-13(2)3/h5-7,11,15H,4,8H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol?
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol has a molecular weight of 254.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol is sourced from PubChem (CID 82216660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).