1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol

C14H23N3O4 — CID 106248625

IUPAC1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
SMILESCCCNc1cc(NCCC(O)COC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-3-5-15-11-7-12(9-13(8-11)17(19)20)16-6-4-14(18)10-21-2/h7-9,14-16,18H,3-6,10H2,1-2H3
InChIKeyLTBJNQJHULLMKO-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.23
Rot. Bonds10

About 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol

1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol (PubChem CID 106248625) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
PubChem CID106248625
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
SMILESCCCNc1cc(NCCC(O)COC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-3-5-15-11-7-12(9-13(8-11)17(19)20)16-6-4-14(18)10-21-2/h7-9,14-16,18H,3-6,10H2,1-2H3
InChIKeyLTBJNQJHULLMKO-UHFFFAOYSA-N
XLogP2.23
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-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

1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol (CID 106248625) is 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol is CCCNc1cc(NCCC(O)COC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol?
The InChIKey is LTBJNQJHULLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-5-15-11-7-12(9-13(8-11)17(19)20)16-6-4-14(18)10-21-2/h7-9,14-16,18H,3-6,10H2,1-2H3.
What are the key properties of 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol?
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol is sourced from PubChem (CID 106248625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).