N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline

C16H17F3N2O — CID 59231405

IUPACN-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline
SMILESCCOc1cc(NCc2ccc(N)cc2)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O/c1-2-22-15-9-13(7-8-14(15)16(17,18)19)21-10-11-3-5-12(20)6-4-11/h3-9,21H,2,10,20H2,1H3
InChIKeyCAKWWALYEPKVHV-UHFFFAOYSA-N
MW310.32 g/mol
LogP4.30
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline

N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline (PubChem CID 59231405) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline
PubChem CID59231405
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC NameN-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline
SMILESCCOc1cc(NCc2ccc(N)cc2)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O/c1-2-22-15-9-13(7-8-14(15)16(17,18)19)21-10-11-3-5-12(20)6-4-11/h3-9,21H,2,10,20H2,1H3
InChIKeyCAKWWALYEPKVHV-UHFFFAOYSA-N
XLogP4.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.30
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

N-[(4-aminophenyl)methyl]-3,4-dipropoxyaniline
CID 83961553
4-N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115470
4-N-(2,2-dimethylpropyl)-2-ethoxybenzene-1,4-diamine
CID 63670004
N-[(4-aminophenyl)methyl]-3,5-difluoro-4-(trifluoromethyl)aniline
CID 59229889
4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
CID 107286696
2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
4-[[4-amino-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 62267374
[2-ethoxy-5-[(4-fluorophenyl)methylamino]phenyl]methanol
CID 60980868
N-[(3-aminophenyl)methyl]-4-ethoxy-3-methylaniline
CID 115211777
4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63671606
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline (CID 59231405) is N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline is CCOc1cc(NCc2ccc(N)cc2)ccc1C(F)(F)F.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline?
The InChIKey is CAKWWALYEPKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-2-22-15-9-13(7-8-14(15)16(17,18)19)21-10-11-3-5-12(20)6-4-11/h3-9,21H,2,10,20H2,1H3.
What are the key properties of N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline?
N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline has a molecular weight of 310.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-ethoxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 59231405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).