N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride

C17H19ClF2N2O5 — CID 47079241

IUPACN-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1cccc(CNCc2ccc([N+](=O)[O-])c(OC)c2OC(F)F)c1.Cl
InChIInChI=1S/C17H18F2N2O5.ClH/c1-24-13-5-3-4-11(8-13)9-20-10-12-6-7-14(21(22)23)16(25-2)15(12)26-17(18)19;/h3-8,17,20H,9-10H2,1-2H3;1H
InChIKeyGKVCYVPKGWTHEQ-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.92
Rot. Bonds9

About N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride

N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride (PubChem CID 47079241) has the molecular formula C17H19ClF2N2O5 and a molecular weight of 404.80 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride
PubChem CID47079241
Molecular FormulaC17H19ClF2N2O5
Molecular Weight404.80 g/mol
Exact Mass404.10
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1cccc(CNCc2ccc([N+](=O)[O-])c(OC)c2OC(F)F)c1.Cl
InChIInChI=1S/C17H18F2N2O5.ClH/c1-24-13-5-3-4-11(8-13)9-20-10-12-6-7-14(21(22)23)16(25-2)15(12)26-17(18)19;/h3-8,17,20H,9-10H2,1-2H3;1H
InChIKeyGKVCYVPKGWTHEQ-UHFFFAOYSA-N
XLogP3.92
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride (CID 47079241) is N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride is COc1cccc(CNCc2ccc([N+](=O)[O-])c(OC)c2OC(F)F)c1.Cl.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is GKVCYVPKGWTHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O5.ClH/c1-24-13-5-3-4-11(8-13)9-20-10-12-6-7-14(21(22)23)16(25-2)15(12)26-17(18)19;/h3-8,17,20H,9-10H2,1-2H3;1H.
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride?
N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 404.80 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxy-4-nitrophenyl]methyl]-1-(3-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 47079241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).