5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol

C14H22N2O4 — CID 103858544

IUPAC5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
SMILESCCOc1cc(NCCCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-20-14-9-12(6-7-13(14)16(18)19)15-8-4-5-11(2)10-17/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3
InChIKeyQKRNNVGNCCNJNK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds9

About 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol

5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol (PubChem CID 103858544) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
PubChem CID103858544
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
SMILESCCOc1cc(NCCCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-20-14-9-12(6-7-13(14)16(18)19)15-8-4-5-11(2)10-17/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3
InChIKeyQKRNNVGNCCNJNK-UHFFFAOYSA-N
XLogP2.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
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
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol?
The IUPAC name of 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol (CID 103858544) is 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol.
What is the SMILES notation for 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol?
The canonical SMILES for 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol is CCOc1cc(NCCCC(C)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol?
The InChIKey is QKRNNVGNCCNJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-20-14-9-12(6-7-13(14)16(18)19)15-8-4-5-11(2)10-17/h6-7,9,11,15,17H,3-5,8,10H2,1-2H3.
What are the key properties of 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol?
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol is sourced from PubChem (CID 103858544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).