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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Related Compounds

tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-(1-chloro-4-methylpyrido[3,4-d]pyridazin-7-yl)morpholine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 162045574
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936279
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
tert-butyl N-[[2-(2,4-dimethylpentylamino)phenyl]methyl]-N-methylcarbamate
CID 114200705
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
CID 123235376
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995

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).