3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol

C12H18N2O4 — CID 112629887

IUPAC3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
SMILESCOCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-8-3-4-9(5-11(8)14(16)17)12(15)6-10(13)7-18-2/h3-5,10,12,15H,6-7,13H2,1-2H3
InChIKeyLWIOGTRKHBERAH-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol

3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol (PubChem CID 112629887) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
PubChem CID112629887
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
SMILESCOCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-8-3-4-9(5-11(8)14(16)17)12(15)6-10(13)7-18-2/h3-5,10,12,15H,6-7,13H2,1-2H3
InChIKeyLWIOGTRKHBERAH-UHFFFAOYSA-N
XLogP1.30
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.30
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'}

Analyze 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
CID 103967393
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol
CID 112629926
3-amino-4-methoxy-1-phenylbutan-1-ol
CID 112704167
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol?
The IUPAC name of 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol (CID 112629887) is 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol?
The canonical SMILES for 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol is COCC(N)CC(O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol?
The InChIKey is LWIOGTRKHBERAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-3-4-9(5-11(8)14(16)17)12(15)6-10(13)7-18-2/h3-5,10,12,15H,6-7,13H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol?
3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol is sourced from PubChem (CID 112629887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).