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

C14H22N2O4 — CID 106350546

IUPAC3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
SMILESCCOc1cccc(NC(CCO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(18)19)15-11(8-9-17)10(2)3/h5-7,10-11,15,17H,4,8-9H2,1-3H3
InChIKeyIJVDLTHGYXCBQS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds8

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

3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol (PubChem CID 106350546) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
PubChem CID106350546
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
SMILESCCOc1cccc(NC(CCO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(18)19)15-11(8-9-17)10(2)3/h5-7,10-11,15,17H,4,8-9H2,1-3H3
InChIKeyIJVDLTHGYXCBQS-UHFFFAOYSA-N
XLogP2.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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': '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)pentan-1-ol
CID 104695527
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133469858

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol?
The IUPAC name of 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol (CID 106350546) is 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol is CCOc1cccc(NC(CCO)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol?
The InChIKey is IJVDLTHGYXCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-20-13-7-5-6-12(14(13)16(18)19)15-11(8-9-17)10(2)3/h5-7,10-11,15,17H,4,8-9H2,1-3H3.
What are the key properties of 3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol?
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.81, 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)-4-methylpentan-1-ol is sourced from PubChem (CID 106350546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).