3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline

C23H24F2N2O2 — CID 18347046

IUPAC3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3
InChIKeyUFTUFBJTTSKKRM-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.00
Rot. Bonds7

About 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline

3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline (PubChem CID 18347046) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
PubChem CID18347046
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3
InChIKeyUFTUFBJTTSKKRM-UHFFFAOYSA-N
XLogP5.00
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
[(5-chloro-2-methoxyphenyl)-(4-methoxyphenyl)methyl]hydrazine
CID 105190998
(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
methyl N-[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]carbamate
CID 70189121
1-(5-chloro-2-methoxyphenyl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 43481650
N-[1-(3,4-difluorophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 43001312
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 81388525
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
N-[1-(2-chlorophenyl)ethyl]-1-(3,4-difluorophenyl)ethanamine
CID 43080283

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline (CID 18347046) is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline is COc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The InChIKey is UFTUFBJTTSKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline has a molecular weight of 398.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 18347046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).