N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride

C16H18ClFN2O3 — CID 47091112

IUPACN-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCc1ccc(F)cc1.Cl
InChIInChI=1S/C16H17FN2O3.ClH/c1-2-22-16-8-7-15(19(20)21)9-13(16)11-18-10-12-3-5-14(17)6-4-12;/h3-9,18H,2,10-11H2,1H3;1H
InChIKeyAJPVDHHCWBVMIE-UHFFFAOYSA-N
MW340.78 g/mol
LogP3.84
Rot. Bonds7

About N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride

N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride (PubChem CID 47091112) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
PubChem CID47091112
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC NameN-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCc1ccc(F)cc1.Cl
InChIInChI=1S/C16H17FN2O3.ClH/c1-2-22-16-8-7-15(19(20)21)9-13(16)11-18-10-12-3-5-14(17)6-4-12;/h3-9,18H,2,10-11H2,1H3;1H
InChIKeyAJPVDHHCWBVMIE-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
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

N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703
N-[(2,4-diethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 54803870
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride (CID 47091112) is N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride is CCOc1ccc([N+](=O)[O-])cc1CNCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The InChIKey is AJPVDHHCWBVMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3.ClH/c1-2-22-16-8-7-15(19(20)21)9-13(16)11-18-10-12-3-5-14(17)6-4-12;/h3-9,18H,2,10-11H2,1H3;1H.
What are the key properties of N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride has a molecular weight of 340.78 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 47091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).