4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol

C12H18N2O4 — CID 106157996

IUPAC4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
SMILESCOCC(CCO)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9-5-11(7-12(6-9)14(16)17)13-10(3-4-15)8-18-2/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyXNYKVYOOFKTPHZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds7

About 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol

4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol (PubChem CID 106157996) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
PubChem CID106157996
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
SMILESCOCC(CCO)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9-5-11(7-12(6-9)14(16)17)13-10(3-4-15)8-18-2/h5-7,10,13,15H,3-4,8H2,1-2H3
InChIKeyXNYKVYOOFKTPHZ-UHFFFAOYSA-N
XLogP1.71
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
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-methoxy-3-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]butan-1-ol
CID 106163078
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106162041
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
3-methyl-2-(3-methyl-5-nitroanilino)butanamide
CID 106345871
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol?
The IUPAC name of 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol (CID 106157996) is 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol.
What is the SMILES notation for 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol?
The canonical SMILES for 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol is COCC(CCO)Nc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol?
The InChIKey is XNYKVYOOFKTPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9-5-11(7-12(6-9)14(16)17)13-10(3-4-15)8-18-2/h5-7,10,13,15H,3-4,8H2,1-2H3.
What are the key properties of 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol?
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol is sourced from PubChem (CID 106157996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).