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

C14H23N3O3 — CID 80848348

IUPAC3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
SMILESCCCNc1cc(NC(CO)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-5-15-11-6-12(8-13(7-11)17(19)20)16-14(9-18)10(2)3/h6-8,10,14-16,18H,4-5,9H2,1-3H3
InChIKeyQGEVSTAVCZOWOA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.85
Rot. Bonds8

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

3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol (PubChem CID 80848348) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
PubChem CID80848348
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
SMILESCCCNc1cc(NC(CO)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-5-15-11-6-12(8-13(7-11)17(19)20)16-14(9-18)10(2)3/h6-8,10,14-16,18H,4-5,9H2,1-3H3
InChIKeyQGEVSTAVCZOWOA-UHFFFAOYSA-N
XLogP2.85
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.85
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

2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
N-ethyl-2-[3-nitro-5-(propylamino)anilino]propanamide
CID 80783432
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
N-ethyl-2-[3-nitro-5-(propylamino)anilino]acetamide
CID 80788196
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The IUPAC name of 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol (CID 80848348) is 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol is CCCNc1cc(NC(CO)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
The InChIKey is QGEVSTAVCZOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-5-15-11-6-12(8-13(7-11)17(19)20)16-14(9-18)10(2)3/h6-8,10,14-16,18H,4-5,9H2,1-3H3.
What are the key properties of 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol?
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol has a molecular weight of 281.36 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol is sourced from PubChem (CID 80848348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).