N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C16H25F3N2 — CID 79481720

IUPACN-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H25F3N2/c1-4-12(3)11-21(5-2)15(10-20)13-7-6-8-14(9-13)16(17,18)19/h6-9,12,15H,4-5,10-11,20H2,1-3H3
InChIKeyAACDREQOYAEBCE-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.07
Rot. Bonds7

About N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 79481720) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID79481720
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC NameN-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H25F3N2/c1-4-12(3)11-21(5-2)15(10-20)13-7-6-8-14(9-13)16(17,18)19/h6-9,12,15H,4-5,10-11,20H2,1-3H3
InChIKeyAACDREQOYAEBCE-UHFFFAOYSA-N
XLogP4.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43295551
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 79477512
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
1-amino-6-methyl-2-[3-(trifluoromethyl)phenyl]heptan-3-ol
CID 65190701
3-[1-[ethyl(2-methylbutyl)amino]ethyl]aniline
CID 79476910
(2R)-2-fluoro-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 97052338
1-(3-ethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 60874089
N-methyl-N-(oxan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43610867
N'-methyl-N'-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54938195
3-[[2-amino-1-(3-methylphenyl)ethyl]-ethylamino]-2-methylpropanenitrile
CID 55020221

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 79481720) is N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is CCC(C)CN(CC)C(CN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is AACDREQOYAEBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-4-12(3)11-21(5-2)15(10-20)13-7-6-8-14(9-13)16(17,18)19/h6-9,12,15H,4-5,10-11,20H2,1-3H3.
What are the key properties of N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 302.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 79481720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).