3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline

C16H26N2O3 — CID 102913757

IUPAC3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
SMILESCCOc1cc(NCC(C(C)C)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-6-21-16-9-13(7-8-15(16)18(19)20)17-10-14(11(2)3)12(4)5/h7-9,11-12,14,17H,6,10H2,1-5H3
InChIKeyQHYVQPPESGVQLC-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.33
Rot. Bonds8

About 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline

3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline (PubChem CID 102913757) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
PubChem CID102913757
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
SMILESCCOc1cc(NCC(C(C)C)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-6-21-16-9-13(7-8-15(16)18(19)20)17-10-14(11(2)3)12(4)5/h7-9,11-12,14,17H,6,10H2,1-5H3
InChIKeyQHYVQPPESGVQLC-UHFFFAOYSA-N
XLogP4.33
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline (CID 102913757) is 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline is CCOc1cc(NCC(C(C)C)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The InChIKey is QHYVQPPESGVQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-6-21-16-9-13(7-8-15(16)18(19)20)17-10-14(11(2)3)12(4)5/h7-9,11-12,14,17H,6,10H2,1-5H3.
What are the key properties of 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline has a molecular weight of 294.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline is sourced from PubChem (CID 102913757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).