3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline

C16H18F2N2 — CID 115776980

IUPAC3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1c(F)cccc1F
InChIInChI=1S/C16H18F2N2/c1-2-20(10-12-5-3-6-13(19)9-12)11-14-15(17)7-4-8-16(14)18/h3-9H,2,10-11,19H2,1H3
InChIKeyBXTVMSJXSGXTIC-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.57
Rot. Bonds5

About 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline

3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline (PubChem CID 115776980) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
PubChem CID115776980
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1c(F)cccc1F
InChIInChI=1S/C16H18F2N2/c1-2-20(10-12-5-3-6-13(19)9-12)11-14-15(17)7-4-8-16(14)18/h3-9H,2,10-11,19H2,1H3
InChIKeyBXTVMSJXSGXTIC-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459084
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
3-[[ethyl-[(1-methylpyrazol-3-yl)methyl]amino]methyl]aniline
CID 82866522
3-[[ethyl(4-methylpentyl)amino]methyl]aniline
CID 83157449
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline?
The IUPAC name of 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline (CID 115776980) is 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline.
What is the SMILES notation for 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline?
The canonical SMILES for 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline is CCN(Cc1cccc(N)c1)Cc1c(F)cccc1F.
What is the InChIKey of 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline?
The InChIKey is BXTVMSJXSGXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-2-20(10-12-5-3-6-13(19)9-12)11-14-15(17)7-4-8-16(14)18/h3-9H,2,10-11,19H2,1H3.
What are the key properties of 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline?
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline has a molecular weight of 276.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline is sourced from PubChem (CID 115776980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).