[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol

C13H20N2O3 — CID 43274743

IUPAC[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
SMILESCCC(C)N(CC)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H20N2O3/c1-4-10(3)14(5-2)13-7-6-12(15(17)18)8-11(13)9-16/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyFRRHGRDZCGWBMO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.71
Rot. Bonds6

About [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol

[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol (PubChem CID 43274743) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
PubChem CID43274743
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
SMILESCCC(C)N(CC)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H20N2O3/c1-4-10(3)14(5-2)13-7-6-12(15(17)18)8-11(13)9-16/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyFRRHGRDZCGWBMO-UHFFFAOYSA-N
XLogP2.71
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol?
The IUPAC name of [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol (CID 43274743) is [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol is CCC(C)N(CC)c1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol?
The InChIKey is FRRHGRDZCGWBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-10(3)14(5-2)13-7-6-12(15(17)18)8-11(13)9-16/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol?
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol has a molecular weight of 252.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol is sourced from PubChem (CID 43274743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).