4-amino-3-ethylphenol;3-ethyl-4-nitrophenol

C16H20N2O4 — CID 159911548

IUPAC4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
SMILESCCc1cc(O)ccc1N.CCc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3.C8H11NO/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3;3-5,10H,2,9H2,1H3
InChIKeyNXFXQURZMVDJCE-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.40
Rot. Bonds3

About 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol

4-amino-3-ethylphenol;3-ethyl-4-nitrophenol (PubChem CID 159911548) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol.

Molecular Properties

Compound Name4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
PubChem CID159911548
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
SMILESCCc1cc(O)ccc1N.CCc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO3.C8H11NO/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3;3-5,10H,2,9H2,1H3
InChIKeyNXFXQURZMVDJCE-UHFFFAOYSA-N
XLogP3.40
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-nitrophenol;ethane
CID 142035460
3-(chloromethyl)-4-nitrophenol
CID 15065078
3-ethyl-4-nitrobenzamide
CID 67525718
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
CID 154809804
3-amino-4-ethylphenol;hydrochloride
CID 178200309
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol?
The IUPAC name of 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol (CID 159911548) is 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol.
What is the SMILES notation for 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol?
The canonical SMILES for 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol is CCc1cc(O)ccc1N.CCc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol?
The InChIKey is NXFXQURZMVDJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C8H11NO/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3;3-5,10H,2,9H2,1H3.
What are the key properties of 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol?
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol has a molecular weight of 304.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethylphenol;3-ethyl-4-nitrophenol is sourced from PubChem (CID 159911548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).