2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium

C12H29FN3+ — CID 176601730

IUPAC2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium
SMILESCC(C)N(CCNCCF)CC[N+](C)(C)C
InChIInChI=1S/C12H29FN3/c1-12(2)15(9-8-14-7-6-13)10-11-16(3,4)5/h12,14H,6-11H2,1-5H3/q+1
InChIKeyIRLYPESLSQJINZ-UHFFFAOYSA-N
MW234.38 g/mol
LogP0.96
Rot. Bonds9

About 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium

2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium (PubChem CID 176601730) has the molecular formula C12H29FN3+ and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium
PubChem CID176601730
Molecular FormulaC12H29FN3+
Molecular Weight234.38 g/mol
Exact Mass234.23
IUPAC Name2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium
SMILESCC(C)N(CCNCCF)CC[N+](C)(C)C
InChIInChI=1S/C12H29FN3/c1-12(2)15(9-8-14-7-6-13)10-11-16(3,4)5/h12,14H,6-11H2,1-5H3/q+1
InChIKeyIRLYPESLSQJINZ-UHFFFAOYSA-N
XLogP0.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
CID 176601656
N-methyl-N'-[2-[2-(methylamino)ethyl-propan-2-ylamino]ethyl]ethane-1,2-diamine
CID 176601082
2-[2-[propan-2-yl(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 20625586
N-[2-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl-propan-2-ylamino]ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 165403745
2-[di(propan-2-yl)amino]ethyl-trimethylazanium
CID 91110629
N'-(2-methoxyethyl)-N-(3-methoxypropyl)-N'-propan-2-ylethane-1,2-diamine
CID 82952747
4-(2-fluoroethylamino)butan-2-ol
CID 80697261
N-(3-fluoropropyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 81106048
2-[propan-2-yl-[2-(2,2,2-trifluoroethylamino)ethyl]amino]ethanol
CID 176601530
N-(4-methylpentyl)-N'-(2-methylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 55088829
N-(2-fluoroethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905569
N',N'-diethyl-N-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]ethane-1,2-diamine
CID 62554657

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium (CID 176601730) is 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium is CC(C)N(CCNCCF)CC[N+](C)(C)C.
What is the InChIKey of 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium?
The InChIKey is IRLYPESLSQJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29FN3/c1-12(2)15(9-8-14-7-6-13)10-11-16(3,4)5/h12,14H,6-11H2,1-5H3/q+1.
What are the key properties of 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium?
2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium has a molecular weight of 234.38 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethylamino)ethyl-propan-2-ylamino]ethyl-trimethylazanium is sourced from PubChem (CID 176601730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).