3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol

C11H16N2O4 — CID 114155572

IUPAC3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
SMILESCOCC(CO)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-4-9(5-11(8)13(15)16)12-10(6-14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3
InChIKeyQVMPIOGITKFWMB-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.32
Rot. Bonds6

About 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol

3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol (PubChem CID 114155572) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
PubChem CID114155572
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
SMILESCOCC(CO)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-4-9(5-11(8)13(15)16)12-10(6-14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3
InChIKeyQVMPIOGITKFWMB-UHFFFAOYSA-N
XLogP1.32
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.32
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

3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
2-hydroxyethyl N-(4-methyl-3-nitrophenyl)carbamate
CID 79345948
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol?
The IUPAC name of 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol (CID 114155572) is 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol?
The canonical SMILES for 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol is COCC(CO)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol?
The InChIKey is QVMPIOGITKFWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-3-4-9(5-11(8)13(15)16)12-10(6-14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3.
What are the key properties of 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol?
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol has a molecular weight of 240.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol is sourced from PubChem (CID 114155572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).