2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile

C13H17N3O3 — CID 78962154

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
SMILESCCN(CC(C)(C)O)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-4-15(9-13(2,3)17)12-6-5-11(16(18)19)7-10(12)8-14/h5-7,17H,4,9H2,1-3H3
InChIKeyRYOMVGQAGDPRDG-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.06
Rot. Bonds5

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile (PubChem CID 78962154) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
PubChem CID78962154
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
SMILESCCN(CC(C)(C)O)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-4-15(9-13(2,3)17)12-6-5-11(16(18)19)7-10(12)8-14/h5-7,17H,4,9H2,1-3H3
InChIKeyRYOMVGQAGDPRDG-UHFFFAOYSA-N
XLogP2.06
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
CID 79379079
2-(2-cyano-N-ethyl-4-nitroanilino)-N-propan-2-ylacetamide
CID 78906895
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79261997
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile (CID 78962154) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile is CCN(CC(C)(C)O)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile?
The InChIKey is RYOMVGQAGDPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-15(9-13(2,3)17)12-6-5-11(16(18)19)7-10(12)8-14/h5-7,17H,4,9H2,1-3H3.
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 78962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).