2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline

C14H20ClF3N2O — CID 81144537

IUPAC2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline
SMILESCOCCNCc1ccc(N(C)CCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H20ClF3N2O/c1-20(7-5-14(16,17)18)13-4-3-11(9-12(13)15)10-19-6-8-21-2/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyDRISSHWYXMMNOD-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.46
Rot. Bonds8

About 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 81144537) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline
PubChem CID81144537
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline
SMILESCOCCNCc1ccc(N(C)CCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H20ClF3N2O/c1-20(7-5-14(16,17)18)13-4-3-11(9-12(13)15)10-19-6-8-21-2/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyDRISSHWYXMMNOD-UHFFFAOYSA-N
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 81149934
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
N-(2-methoxyethyl)-4-[(2-methoxyethylamino)methyl]-N,2-dimethylaniline
CID 63060791
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81147210
N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060724
2-bromo-4-[(2-methoxyethylamino)methyl]-N-methyl-N-propylaniline
CID 114062703
2-[4-[(2-methoxyethylamino)methyl]-N,2-dimethylanilino]ethanol
CID 63058822
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-(2-ethoxyethyl)-4-[(2-methoxyethylamino)methyl]-N,2-dimethylaniline
CID 81056925
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylanilino]-2-methylpropan-2-ol
CID 79389708
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline (CID 81144537) is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline is COCCNCc1ccc(N(C)CCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is DRISSHWYXMMNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2O/c1-20(7-5-14(16,17)18)13-4-3-11(9-12(13)15)10-19-6-8-21-2/h3-4,9,19H,5-8,10H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline?
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 324.77 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 81144537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).