1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol

C15H24N2O4 — CID 80743991

IUPAC1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
SMILESCCCOc1cc(N(CC)CC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-7-21-14-9-12(8-13(10-14)17(19)20)16(6-2)11-15(3,4)18/h8-10,18H,5-7,11H2,1-4H3
InChIKeyJWOAVWCOKOPKDN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.98
Rot. Bonds8

About 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol

1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol (PubChem CID 80743991) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
PubChem CID80743991
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
SMILESCCCOc1cc(N(CC)CC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-7-21-14-9-12(8-13(10-14)17(19)20)16(6-2)11-15(3,4)18/h8-10,18H,5-7,11H2,1-4H3
InChIKeyJWOAVWCOKOPKDN-UHFFFAOYSA-N
XLogP2.98
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
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 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-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

2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 81227806
1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
CID 116653510
1-[(3-chloro-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropan-2-ol
CID 113238823
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
CID 107484162
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol (CID 80743991) is 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol is CCCOc1cc(N(CC)CC(C)(C)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol?
The InChIKey is JWOAVWCOKOPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-7-21-14-9-12(8-13(10-14)17(19)20)16(6-2)11-15(3,4)18/h8-10,18H,5-7,11H2,1-4H3.
What are the key properties of 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol?
1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 80743991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).