2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide

C18H22FN3O — CID 119886328

IUPAC2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
SMILESCN(C)Cc1cc(CNC(=O)Cc2ccc(N)cc2)ccc1F
InChIInChI=1S/C18H22FN3O/c1-22(2)12-15-9-14(5-8-17(15)19)11-21-18(23)10-13-3-6-16(20)7-4-13/h3-9H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyBMUXOBMUCSSPTL-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.33
Rot. Bonds6

About 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide

2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide (PubChem CID 119886328) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
PubChem CID119886328
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
SMILESCN(C)Cc1cc(CNC(=O)Cc2ccc(N)cc2)ccc1F
InChIInChI=1S/C18H22FN3O/c1-22(2)12-15-9-14(5-8-17(15)19)11-21-18(23)10-13-3-6-16(20)7-4-13/h3-9H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyBMUXOBMUCSSPTL-UHFFFAOYSA-N
XLogP2.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]butanamide;dihydrochloride
CID 119886373
1-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886313
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(2-hydroxyethyl)urea
CID 111412022
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(3-hydroxybutyl)urea
CID 111414486
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 111538780
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886335
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119886342
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide
CID 102557321
4-amino-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 115161009
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea
CID 84589471

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide (CID 119886328) is 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide is CN(C)Cc1cc(CNC(=O)Cc2ccc(N)cc2)ccc1F.
What is the InChIKey of 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide?
The InChIKey is BMUXOBMUCSSPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-22(2)12-15-9-14(5-8-17(15)19)11-21-18(23)10-13-3-6-16(20)7-4-13/h3-9H,10-12,20H2,1-2H3,(H,21,23).
What are the key properties of 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide?
2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide has a molecular weight of 315.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 119886328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).