4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol

C18H22N2O4 — CID 111778073

IUPAC4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
SMILESCCOc1cc(NC(CCCO)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-2-24-18-13-15(10-11-17(18)20(22)23)19-16(9-6-12-21)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,16,19,21H,2,6,9,12H2,1H3
InChIKeyXLAOZPHRVOBYSK-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.92
Rot. Bonds9

About 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol

4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol (PubChem CID 111778073) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
PubChem CID111778073
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
SMILESCCOc1cc(NC(CCCO)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-2-24-18-13-15(10-11-17(18)20(22)23)19-16(9-6-12-21)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,16,19,21H,2,6,9,12H2,1H3
InChIKeyXLAOZPHRVOBYSK-UHFFFAOYSA-N
XLogP3.92
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.92
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

(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
CID 103464391
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol?
The IUPAC name of 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol (CID 111778073) is 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol.
What is the SMILES notation for 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol?
The canonical SMILES for 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol is CCOc1cc(NC(CCCO)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol?
The InChIKey is XLAOZPHRVOBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-18-13-15(10-11-17(18)20(22)23)19-16(9-6-12-21)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,16,19,21H,2,6,9,12H2,1H3.
What are the key properties of 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol?
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol has a molecular weight of 330.38 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol is sourced from PubChem (CID 111778073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).