4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline

C17H21FN2 — CID 28682596

IUPAC4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
SMILESC[C@@H](NCc1ccc(N(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C17H21FN2/c1-13(15-5-4-6-16(18)11-15)19-12-14-7-9-17(10-8-14)20(2)3/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1
InChIKeyLYXSJJMRVPINHT-CYBMUJFWSA-N
MW272.37 g/mol
LogP3.74
Rot. Bonds5

About 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline

4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 28682596) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
PubChem CID28682596
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
SMILESC[C@@H](NCc1ccc(N(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C17H21FN2/c1-13(15-5-4-6-16(18)11-15)19-12-14-7-9-17(10-8-14)20(2)3/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1
InChIKeyLYXSJJMRVPINHT-CYBMUJFWSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[4-(dimethylamino)phenyl]methylamino]ethyl]phenol
CID 43205609
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203
(1S)-1-(3-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28541344
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365165
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline (CID 28682596) is 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline is C[C@@H](NCc1ccc(N(C)C)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is LYXSJJMRVPINHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21FN2/c1-13(15-5-4-6-16(18)11-15)19-12-14-7-9-17(10-8-14)20(2)3/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline?
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 272.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 28682596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).