1-methoxy-4-(4-nitroanilino)butan-2-ol

C11H16N2O4 — CID 103875762

IUPAC1-methoxy-4-(4-nitroanilino)butan-2-ol
SMILESCOCC(O)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4/c1-17-8-11(14)6-7-12-9-2-4-10(5-3-9)13(15)16/h2-5,11-12,14H,6-8H2,1H3
InChIKeyKPRASBRGEMBSGA-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.40
Rot. Bonds7

About 1-methoxy-4-(4-nitroanilino)butan-2-ol

1-methoxy-4-(4-nitroanilino)butan-2-ol (PubChem CID 103875762) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-methoxy-4-(4-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-(4-nitroanilino)butan-2-ol
PubChem CID103875762
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-methoxy-4-(4-nitroanilino)butan-2-ol
SMILESCOCC(O)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4/c1-17-8-11(14)6-7-12-9-2-4-10(5-3-9)13(15)16/h2-5,11-12,14H,6-8H2,1H3
InChIKeyKPRASBRGEMBSGA-UHFFFAOYSA-N
XLogP1.40
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
CID 103877226
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(4-nitroanilino)butan-2-ol?
The IUPAC name of 1-methoxy-4-(4-nitroanilino)butan-2-ol (CID 103875762) is 1-methoxy-4-(4-nitroanilino)butan-2-ol.
What is the SMILES notation for 1-methoxy-4-(4-nitroanilino)butan-2-ol?
The canonical SMILES for 1-methoxy-4-(4-nitroanilino)butan-2-ol is COCC(O)CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-4-(4-nitroanilino)butan-2-ol?
The InChIKey is KPRASBRGEMBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-17-8-11(14)6-7-12-9-2-4-10(5-3-9)13(15)16/h2-5,11-12,14H,6-8H2,1H3.
What are the key properties of 1-methoxy-4-(4-nitroanilino)butan-2-ol?
1-methoxy-4-(4-nitroanilino)butan-2-ol has a molecular weight of 240.26 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(4-nitroanilino)butan-2-ol is sourced from PubChem (CID 103875762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).