tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate

C18H30FN3O2 — CID 59988264

IUPACtert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate
SMILESCN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C18H30FN3O2/c1-18(2,3)24-17(23)21-13-15-8-7-14(12-16(15)19)6-5-10-22(4)11-9-20/h7-8,12H,5-6,9-11,13,20H2,1-4H3,(H,21,23)
InChIKeyFXHKNKQRZJKSJG-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.67
Rot. Bonds8

About tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate (PubChem CID 59988264) has the molecular formula C18H30FN3O2 and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate
PubChem CID59988264
Molecular FormulaC18H30FN3O2
Molecular Weight339.46 g/mol
Exact Mass339.23
IUPAC Nametert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate
SMILESCN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C18H30FN3O2/c1-18(2,3)24-17(23)21-13-15-8-7-14(12-16(15)19)6-5-10-22(4)11-9-20/h7-8,12H,5-6,9-11,13,20H2,1-4H3,(H,21,23)
InChIKeyFXHKNKQRZJKSJG-UHFFFAOYSA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate (CID 59988264) is tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate is CN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate?
The InChIKey is FXHKNKQRZJKSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2/c1-18(2,3)24-17(23)21-13-15-8-7-14(12-16(15)19)6-5-10-22(4)11-9-20/h7-8,12H,5-6,9-11,13,20H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 59988264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).