2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline

C16H18F2N2 — CID 105404018

IUPAC2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cc(F)cc(F)c1)Cc1ccccc1N
InChIInChI=1S/C16H18F2N2/c1-2-20(11-13-5-3-4-6-16(13)19)10-12-7-14(17)9-15(18)8-12/h3-9H,2,10-11,19H2,1H3
InChIKeyJMSMKNVRZVWHKI-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.57
Rot. Bonds5

About 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline

2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline (PubChem CID 105404018) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline
PubChem CID105404018
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cc(F)cc(F)c1)Cc1ccccc1N
InChIInChI=1S/C16H18F2N2/c1-2-20(11-13-5-3-4-6-16(13)19)10-12-7-14(17)9-15(18)8-12/h3-9H,2,10-11,19H2,1H3
InChIKeyJMSMKNVRZVWHKI-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

N-[[2-(aminomethyl)phenyl]methyl]-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105402834
3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
3-[[ethyl(furan-2-ylmethyl)amino]methyl]-5-fluoroaniline
CID 112646008
2-[[ethyl(pentyl)amino]methyl]aniline
CID 43459376
2-[[ethyl(3-phenylpropyl)amino]methyl]aniline
CID 43459373
3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-5-fluoroaniline
CID 112646022
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
N-[(2-aminophenyl)methyl]-N-ethyl-5-fluoropyrimidin-2-amine
CID 113432149
2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
CID 63737220
4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 102856212
2-bromo-5-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 115557039
5-[(2-aminophenyl)methyl-ethylamino]pentan-1-ol
CID 62229041

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline?
The IUPAC name of 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline (CID 105404018) is 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline.
What is the SMILES notation for 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline?
The canonical SMILES for 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline is CCN(Cc1cc(F)cc(F)c1)Cc1ccccc1N.
What is the InChIKey of 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline?
The InChIKey is JMSMKNVRZVWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-2-20(11-13-5-3-4-6-16(13)19)10-12-7-14(17)9-15(18)8-12/h3-9H,2,10-11,19H2,1H3.
What are the key properties of 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline?
2-[[(3,5-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 2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline is sourced from PubChem (CID 105404018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).