tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate

C17H30N2O2S — CID 107254353

IUPACtert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
SMILESCc1cc(CNC(CNC(=O)OC(C)(C)C)C(C)C)c(C)s1
InChIInChI=1S/C17H30N2O2S/c1-11(2)15(10-19-16(20)21-17(5,6)7)18-9-14-8-12(3)22-13(14)4/h8,11,15,18H,9-10H2,1-7H3,(H,19,20)
InChIKeyDKPLHPCQJTWBAV-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107254353) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
PubChem CID107254353
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
SMILESCc1cc(CNC(CNC(=O)OC(C)(C)C)C(C)C)c(C)s1
InChIInChI=1S/C17H30N2O2S/c1-11(2)15(10-19-16(20)21-17(5,6)7)18-9-14-8-12(3)22-13(14)4/h8,11,15,18H,9-10H2,1-7H3,(H,19,20)
InChIKeyDKPLHPCQJTWBAV-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[3-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]carbamate
CID 107253949
tert-butyl N-[3-methyl-2-[(3-methylfuran-2-yl)methylamino]butyl]carbamate
CID 107254248
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentyl]carbamate
CID 107253757
tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
CID 107254102
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
CID 107253131
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[2-(2,2-dimethoxyethylamino)-3-methylbutyl]carbamate
CID 107254177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate (CID 107254353) is tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate is Cc1cc(CNC(CNC(=O)OC(C)(C)C)C(C)C)c(C)s1.
What is the InChIKey of tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is DKPLHPCQJTWBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-11(2)15(10-19-16(20)21-17(5,6)7)18-9-14-8-12(3)22-13(14)4/h8,11,15,18H,9-10H2,1-7H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 326.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 107254353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).