N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene

C13H28F3N3 — CID 169188844

IUPACN-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.CCCNCCNCCNC
InChIInChI=1S/C8H21N3.C5H7F3/c1-3-4-10-7-8-11-6-5-9-2;1-3-4(2)5(6,7)8/h9-11H,3-8H2,1-2H3;3H,1-2H3/b;4-3+
InChIKeyATMULDZKDQSNOM-SCBDLNNBSA-N
MW283.38 g/mol
LogP2.31
Rot. Bonds8

About N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene

N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 169188844) has the molecular formula C13H28F3N3 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound NameN-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID169188844
Molecular FormulaC13H28F3N3
Molecular Weight283.38 g/mol
Exact Mass283.22
IUPAC NameN-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.CCCNCCNCCNC
InChIInChI=1S/C8H21N3.C5H7F3/c1-3-4-10-7-8-11-6-5-9-2;1-3-4(2)5(6,7)8/h9-11H,3-8H2,1-2H3;3H,1-2H3/b;4-3+
InChIKeyATMULDZKDQSNOM-SCBDLNNBSA-N
XLogP2.31
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene (CID 169188844) is N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene is C/C=C(\C)C(F)(F)F.CCCNCCNCCNC.
What is the InChIKey of N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is ATMULDZKDQSNOM-SCBDLNNBSA-N. The full InChI is InChI=1S/C8H21N3.C5H7F3/c1-3-4-10-7-8-11-6-5-9-2;1-3-4(2)5(6,7)8/h9-11H,3-8H2,1-2H3;3H,1-2H3/b;4-3+.
What are the key properties of N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 283.38 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine;(E)-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 169188844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).