3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile

C13H17N3O3 — CID 63223254

IUPAC3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
SMILESCC(O)c1ccc(N(C)C(C)CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9(6-7-14)15(3)12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8-10,17H,6H2,1-3H3
InChIKeyLXBHHWBIFVYXQL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.39
Rot. Bonds5

About 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile

3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile (PubChem CID 63223254) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
PubChem CID63223254
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
SMILESCC(O)c1ccc(N(C)C(C)CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9(6-7-14)15(3)12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8-10,17H,6H2,1-3H3
InChIKeyLXBHHWBIFVYXQL-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112
(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile?
The IUPAC name of 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile (CID 63223254) is 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile?
The canonical SMILES for 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile is CC(O)c1ccc(N(C)C(C)CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile?
The InChIKey is LXBHHWBIFVYXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(6-7-14)15(3)12-5-4-11(10(2)17)8-13(12)16(18)19/h4-5,8-10,17H,6H2,1-3H3.
What are the key properties of 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile?
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile is sourced from PubChem (CID 63223254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).