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

C17H27FN2O2 — CID 107251345

IUPACtert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C17H27FN2O2/c1-6-14(11-20-16(21)22-17(3,4)5)19-10-13-7-8-15(18)12(2)9-13/h7-9,14,19H,6,10-11H2,1-5H3,(H,20,21)
InChIKeyZXMIIBBGSOCWKO-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.53
Rot. Bonds6

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

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate (PubChem CID 107251345) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
PubChem CID107251345
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C17H27FN2O2/c1-6-14(11-20-16(21)22-17(3,4)5)19-10-13-7-8-15(18)12(2)9-13/h7-9,14,19H,6,10-11H2,1-5H3,(H,20,21)
InChIKeyZXMIIBBGSOCWKO-UHFFFAOYSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
CID 107686110
tert-butyl N-[2-[(4-fluorophenyl)methylamino]butyl]carbamate
CID 107251081
tert-butyl N-[2-(1H-indol-6-ylmethylamino)butyl]carbamate
CID 107250820
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-ylamino]methyl]furan-2-carboxylic acid
CID 107251206
tert-butyl N-[2-[(1-tert-butylpyrazol-4-yl)methylamino]butyl]carbamate
CID 107251113
tert-butyl N-[1-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]carbamate
CID 103872203
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]butyl]carbamate
CID 107251140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate (CID 107251345) is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate is CCC(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]butyl]carbamate?
The InChIKey is ZXMIIBBGSOCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-6-14(11-20-16(21)22-17(3,4)5)19-10-13-7-8-15(18)12(2)9-13/h7-9,14,19H,6,10-11H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate?
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate has a molecular weight of 310.41 g/mol, XLogP of 3.53, 6 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]butyl]carbamate is sourced from PubChem (CID 107251345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).