3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline

C15H16F2N2 — CID 115211983

IUPAC3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
SMILESNc1cccc(CNCCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H16F2N2/c16-14-5-4-11(9-15(14)17)6-7-19-10-12-2-1-3-13(18)8-12/h1-5,8-9,19H,6-7,10,18H2
InChIKeyODQVVIRGBDMXBL-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.88
Rot. Bonds5

About 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline

3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline (PubChem CID 115211983) has the molecular formula C15H16F2N2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
PubChem CID115211983
Molecular FormulaC15H16F2N2
Molecular Weight262.30 g/mol
Exact Mass262.13
IUPAC Name3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
SMILESNc1cccc(CNCCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H16F2N2/c16-14-5-4-11(9-15(14)17)6-7-19-10-12-2-1-3-13(18)8-12/h1-5,8-9,19H,6-7,10,18H2
InChIKeyODQVVIRGBDMXBL-UHFFFAOYSA-N
XLogP2.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-fluorophenyl)ethylamino]methyl]aniline
CID 115211996
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
CID 166855353
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
CID 167063378
[2-(3,4-difluorophenyl)ethylamino]methanethiol
CID 115228233
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973
3-[[(2,4-difluorophenyl)methylamino]methyl]aniline
CID 115211908
N-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958390
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline (CID 115211983) is 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline is Nc1cccc(CNCCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline?
The InChIKey is ODQVVIRGBDMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2/c16-14-5-4-11(9-15(14)17)6-7-19-10-12-2-1-3-13(18)8-12/h1-5,8-9,19H,6-7,10,18H2.
What are the key properties of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline?
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline has a molecular weight of 262.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline is sourced from PubChem (CID 115211983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).