tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate

C17H30N2O2S — CID 107441231

IUPACtert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate
SMILESCC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1cccs1
InChIInChI=1S/C17H30N2O2S/c1-12(2)14(11-19-16(20)21-17(4,5)6)10-18-13(3)15-8-7-9-22-15/h7-9,12-14,18H,10-11H2,1-6H3,(H,19,20)
InChIKeyBRTLOTZXSJNHIO-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.20
Rot. Bonds7

About tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate (PubChem CID 107441231) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate
PubChem CID107441231
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate
SMILESCC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1cccs1
InChIInChI=1S/C17H30N2O2S/c1-12(2)14(11-19-16(20)21-17(4,5)6)10-18-13(3)15-8-7-9-22-15/h7-9,12-14,18H,10-11H2,1-6H3,(H,19,20)
InChIKeyBRTLOTZXSJNHIO-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107441541
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[2-[(but-3-en-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442753
tert-butyl N-tert-butyl-N-[2-(1-thiophen-2-ylethylamino)ethyl]carbamate
CID 107444710
tert-butyl N-[2-[(4-hydroxypentan-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442650
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
tert-butyl N-[[2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclopentyl]methyl]carbamate
CID 103791717
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate (CID 107441231) is tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate is CC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate?
The InChIKey is BRTLOTZXSJNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-12(2)14(11-19-16(20)21-17(4,5)6)10-18-13(3)15-8-7-9-22-15/h7-9,12-14,18H,10-11H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate has a molecular weight of 326.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107441231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).