N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine

C23H23FN2O4 — CID 174419967

IUPACN-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine
SMILESCOc1cc(C(NCCc2ccccc2)c2ccc(F)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C23H23FN2O4/c1-29-21-15-18(14-20(26(27)28)23(21)30-2)22(17-8-10-19(24)11-9-17)25-13-12-16-6-4-3-5-7-16/h3-11,14-15,22,25H,12-13H2,1-2H3
InChIKeyQFCUCDBPNRLUTD-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.67
Rot. Bonds9

About N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine

N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine (PubChem CID 174419967) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine
PubChem CID174419967
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC NameN-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine
SMILESCOc1cc(C(NCCc2ccccc2)c2ccc(F)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C23H23FN2O4/c1-29-21-15-18(14-20(26(27)28)23(21)30-2)22(17-8-10-19(24)11-9-17)25-13-12-16-6-4-3-5-7-16/h3-11,14-15,22,25H,12-13H2,1-2H3
InChIKeyQFCUCDBPNRLUTD-UHFFFAOYSA-N
XLogP4.67
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
N-[(3,4-dimethoxyphenyl)-phenylmethyl]propan-1-amine
CID 43494597
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
CID 116987756
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
2-methoxy-4-[1-(2-phenylethylamino)ethyl]phenol
CID 43194110
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine (CID 174419967) is N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine is COc1cc(C(NCCc2ccccc2)c2ccc(F)cc2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine?
The InChIKey is QFCUCDBPNRLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-29-21-15-18(14-20(26(27)28)23(21)30-2)22(17-8-10-19(24)11-9-17)25-13-12-16-6-4-3-5-7-16/h3-11,14-15,22,25H,12-13H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine?
N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine has a molecular weight of 410.45 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-5-nitrophenyl)-(4-fluorophenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 174419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).