tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate

C19H26N2O2S — CID 155686446

IUPACtert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H26N2O2S/c1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4/h6-11,13H,12,20H2,1-5H3
InChIKeyQBNRKDGNGUOSAF-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate (PubChem CID 155686446) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
PubChem CID155686446
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Nametert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H26N2O2S/c1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4/h6-11,13H,12,20H2,1-5H3
InChIKeyQBNRKDGNGUOSAF-UHFFFAOYSA-N
XLogP4.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate (CID 155686446) is tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate is CC(N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is QBNRKDGNGUOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4/h6-11,13H,12,20H2,1-5H3.
What are the key properties of tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 346.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 155686446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).