tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate

C18H29FN2O2 — CID 107253853

IUPACtert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H29FN2O2/c1-6-7-15(12-21-17(22)23-18(3,4)5)20-11-14-8-9-16(19)13(2)10-14/h8-10,15,20H,6-7,11-12H2,1-5H3,(H,21,22)
InChIKeyRUBXIYOHSLKXSO-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate (PubChem CID 107253853) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
PubChem CID107253853
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H29FN2O2/c1-6-7-15(12-21-17(22)23-18(3,4)5)20-11-14-8-9-16(19)13(2)10-14/h8-10,15,20H,6-7,11-12H2,1-5H3,(H,21,22)
InChIKeyRUBXIYOHSLKXSO-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
CID 107686110
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(4-fluorophenyl)methylamino]butyl]carbamate
CID 107251081
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581
tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855
2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114273623

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate (CID 107253853) is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate?
The InChIKey is RUBXIYOHSLKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-6-7-15(12-21-17(22)23-18(3,4)5)20-11-14-8-9-16(19)13(2)10-14/h8-10,15,20H,6-7,11-12H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate has a molecular weight of 324.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).