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

C15H25N3O3 — CID 80803479

IUPAC2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
SMILESCCCNc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-7-16-12-8-13(10-14(9-12)18(20)21)17-15(5-2,6-3)11-19/h8-10,16-17,19H,4-7,11H2,1-3H3
InChIKeyQIWBAWONLPABQS-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.38
Rot. Bonds9

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

2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol (PubChem CID 80803479) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
PubChem CID80803479
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
SMILESCCCNc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-7-16-12-8-13(10-14(9-12)18(20)21)17-15(5-2,6-3)11-19/h8-10,16-17,19H,4-7,11H2,1-3H3
InChIKeyQIWBAWONLPABQS-UHFFFAOYSA-N
XLogP3.38
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
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-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
N-(3-ethylpentan-3-yl)-3-hydrazinyl-5-nitroaniline
CID 80915908
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol (CID 80803479) is 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol is CCCNc1cc(NC(CC)(CC)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The InChIKey is QIWBAWONLPABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-7-16-12-8-13(10-14(9-12)18(20)21)17-15(5-2,6-3)11-19/h8-10,16-17,19H,4-7,11H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol is sourced from PubChem (CID 80803479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).