tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate

C16H26FN3O2 — CID 102729914

IUPACtert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate
SMILESCN(c1ccc(F)cc1)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26FN3O2/c1-16(2,3)22-15(21)19-10-9-14(11-18)20(4)13-7-5-12(17)6-8-13/h5-8,14H,9-11,18H2,1-4H3,(H,19,21)
InChIKeyLUEANRRTUGYNHK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate

tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate (PubChem CID 102729914) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate
PubChem CID102729914
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Nametert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate
SMILESCN(c1ccc(F)cc1)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26FN3O2/c1-16(2,3)22-15(21)19-10-9-14(11-18)20(4)13-7-5-12(17)6-8-13/h5-8,14H,9-11,18H2,1-4H3,(H,19,21)
InChIKeyLUEANRRTUGYNHK-UHFFFAOYSA-N
XLogP2.50
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
CID 102729926
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
CID 102729680
tert-butyl N-[4-amino-3-[bis(2-methylpropyl)amino]butyl]carbamate
CID 102729674
tert-butyl N-[4-amino-3-[ethyl(pyridin-4-ylmethyl)amino]butyl]carbamate
CID 102729788
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
tert-butyl N-[4-amino-3-[ethyl(2-methoxyethyl)amino]butyl]carbamate
CID 102729785
tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate
CID 102729571
tert-butyl N-[4-amino-3-[butan-2-yl(butyl)amino]butyl]carbamate
CID 102729851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate (CID 102729914) is tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate is CN(c1ccc(F)cc1)C(CN)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate?
The InChIKey is LUEANRRTUGYNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-16(2,3)22-15(21)19-10-9-14(11-18)20(4)13-7-5-12(17)6-8-13/h5-8,14H,9-11,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate?
tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate has a molecular weight of 311.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate is sourced from PubChem (CID 102729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).