1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol

C17H19FN2O3 — CID 111422148

IUPAC1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
SMILESCc1ccc(CNC(C)C(O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O3/c1-11-3-4-13(9-16(11)20(22)23)10-19-12(2)17(21)14-5-7-15(18)8-6-14/h3-9,12,17,19,21H,10H2,1-2H3
InChIKeyVZGKXSUTCKAQGL-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.25
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol

1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol (PubChem CID 111422148) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
PubChem CID111422148
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
SMILESCc1ccc(CNC(C)C(O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O3/c1-11-3-4-13(9-16(11)20(22)23)10-19-12(2)17(21)14-5-7-15(18)8-6-14/h3-9,12,17,19,21H,10H2,1-2H3
InChIKeyVZGKXSUTCKAQGL-UHFFFAOYSA-N
XLogP3.25
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82313108
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
4-[2-[(4-fluorophenyl)methylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184271
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 109380448
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol (CID 111422148) is 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol is Cc1ccc(CNC(C)C(O)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is VZGKXSUTCKAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-11-3-4-13(9-16(11)20(22)23)10-19-12(2)17(21)14-5-7-15(18)8-6-14/h3-9,12,17,19,21H,10H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol?
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 318.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 111422148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).