2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C15H18F6N2O6 — CID 163198341

IUPAC2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCN(CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.2C2HF3O2/c12-6-7-13(9-11(14)15)8-10-4-2-1-3-5-10;2*3-2(4,5)1(6)7/h1-5H,6-9,12H2,(H,14,15);2*(H,6,7)
InChIKeyYMHUEIAHVSDMDK-UHFFFAOYSA-N
MW436.31 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 163198341) has the molecular formula C15H18F6N2O6 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID163198341
Molecular FormulaC15H18F6N2O6
Molecular Weight436.31 g/mol
Exact Mass436.11
IUPAC Name2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNCCN(CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.2C2HF3O2/c12-6-7-13(9-11(14)15)8-10-4-2-1-3-5-10;2*3-2(4,5)1(6)7/h1-5H,6-9,12H2,(H,14,15);2*(H,6,7)
InChIKeyYMHUEIAHVSDMDK-UHFFFAOYSA-N
XLogP1.80
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzylamino)acetic acid
CID 86965
N-Benzylaminodiacetic acid
CID 77606
N-Benzylglycine Hydrochloride
CID 2756624
N-(3-aminopropyl)-N'-[3-(benzylamino)propyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 44372225
2-[Benzyl-[2-(hydroxyamino)-2-oxoethyl]amino]acetic acid
CID 44430770
2-[4-[2-[Benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 24829231
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
cyclo[N(BuNH2)Gly-N(Bn)Gly-N(BuNH2)Gly-N(BuNH2)Gly-N(Bn)Gly-N(BuNH2)Gly].4TFA
CID 49797663
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
2-{[(4-Fluorophenyl)methyl]amino}acetic acid
CID 308230
2-{[(4-Fluorophenyl)methyl]amino}acetic acid hydrochloride
CID 45792266

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 163198341) is 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is NCCN(CC(=O)O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YMHUEIAHVSDMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.2C2HF3O2/c12-6-7-13(9-11(14)15)8-10-4-2-1-3-5-10;2*3-2(4,5)1(6)7/h1-5H,6-9,12H2,(H,14,15);2*(H,6,7).
What are the key properties of 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 436.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(benzyl)amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 163198341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).