3-(3-ethoxy-2-nitroanilino)pentan-1-ol

C13H20N2O4 — CID 104695527

IUPAC3-(3-ethoxy-2-nitroanilino)pentan-1-ol
SMILESCCOc1cccc(NC(CC)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-3-10(8-9-16)14-11-6-5-7-12(19-4-2)13(11)15(17)18/h5-7,10,14,16H,3-4,8-9H2,1-2H3
InChIKeyNZZCDNIESBLEPY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.57
Rot. Bonds8

About 3-(3-ethoxy-2-nitroanilino)pentan-1-ol

3-(3-ethoxy-2-nitroanilino)pentan-1-ol (PubChem CID 104695527) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(3-ethoxy-2-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name3-(3-ethoxy-2-nitroanilino)pentan-1-ol
PubChem CID104695527
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(3-ethoxy-2-nitroanilino)pentan-1-ol
SMILESCCOc1cccc(NC(CC)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-3-10(8-9-16)14-11-6-5-7-12(19-4-2)13(11)15(17)18/h5-7,10,14,16H,3-4,8-9H2,1-2H3
InChIKeyNZZCDNIESBLEPY-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
3-[(2-nitro-3-pyridinyl)amino]pentan-1-ol
CID 115644164
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80837973
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2-nitroanilino)pentan-1-ol?
The IUPAC name of 3-(3-ethoxy-2-nitroanilino)pentan-1-ol (CID 104695527) is 3-(3-ethoxy-2-nitroanilino)pentan-1-ol.
What is the SMILES notation for 3-(3-ethoxy-2-nitroanilino)pentan-1-ol?
The canonical SMILES for 3-(3-ethoxy-2-nitroanilino)pentan-1-ol is CCOc1cccc(NC(CC)CCO)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-2-nitroanilino)pentan-1-ol?
The InChIKey is NZZCDNIESBLEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-10(8-9-16)14-11-6-5-7-12(19-4-2)13(11)15(17)18/h5-7,10,14,16H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(3-ethoxy-2-nitroanilino)pentan-1-ol?
3-(3-ethoxy-2-nitroanilino)pentan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-2-nitroanilino)pentan-1-ol is sourced from PubChem (CID 104695527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).