3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol

C15H23FN2O5 — CID 110830686

IUPAC3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
SMILESCOCCN(CCOC)CCC(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23FN2O5/c1-22-9-7-17(8-10-23-2)6-5-15(19)12-3-4-13(16)14(11-12)18(20)21/h3-4,11,15,19H,5-10H2,1-2H3
InChIKeyYQRXCHANHHSLET-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.75
Rot. Bonds11

About 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol

3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol (PubChem CID 110830686) has the molecular formula C15H23FN2O5 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
PubChem CID110830686
Molecular FormulaC15H23FN2O5
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
SMILESCOCCN(CCOC)CCC(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23FN2O5/c1-22-9-7-17(8-10-23-2)6-5-15(19)12-3-4-13(16)14(11-12)18(20)21/h3-4,11,15,19H,5-10H2,1-2H3
InChIKeyYQRXCHANHHSLET-UHFFFAOYSA-N
XLogP1.75
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
3-[bis(2-methoxyethyl)amino]-1-(3-bromophenyl)propan-1-ol
CID 62618326
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82315318
2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82216795
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
CID 103967393
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol (CID 110830686) is 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol is COCCN(CCOC)CCC(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol?
The InChIKey is YQRXCHANHHSLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O5/c1-22-9-7-17(8-10-23-2)6-5-15(19)12-3-4-13(16)14(11-12)18(20)21/h3-4,11,15,19H,5-10H2,1-2H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol?
3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol has a molecular weight of 330.36 g/mol, XLogP of 1.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol is sourced from PubChem (CID 110830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).