1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol

C14H20N2O3 — CID 43506071

IUPAC1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
SMILESC=C(C)CN(CC)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,11,17H,2,5,9H2,1,3-4H3
InChIKeyIGAJCVPGAJMFHS-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol

1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol (PubChem CID 43506071) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
PubChem CID43506071
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
SMILESC=C(C)CN(CC)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,11,17H,2,5,9H2,1,3-4H3
InChIKeyIGAJCVPGAJMFHS-UHFFFAOYSA-N
XLogP3.05
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol (CID 43506071) is 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol is C=C(C)CN(CC)c1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is IGAJCVPGAJMFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-15(9-10(2)3)13-7-6-12(11(4)17)8-14(13)16(18)19/h6-8,11,17H,2,5,9H2,1,3-4H3.
What are the key properties of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol?
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 264.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 43506071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).