tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate

C17H22N2O2S — CID 107239520

IUPACtert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccsc2)cc1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-15-6-4-13(5-7-15)10-18-11-14-8-9-22-12-14/h4-9,12,18H,10-11H2,1-3H3,(H,19,20)
InChIKeyNWUAZMNVAJCMNY-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate

tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate (PubChem CID 107239520) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
PubChem CID107239520
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccsc2)cc1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-15-6-4-13(5-7-15)10-18-11-14-8-9-22-12-14/h4-9,12,18H,10-11H2,1-3H3,(H,19,20)
InChIKeyNWUAZMNVAJCMNY-UHFFFAOYSA-N
XLogP4.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-thiophen-3-ylcarbamate
CID 736476
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate
CID 107256290
tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
CID 114076676
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate (CID 107239520) is tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNCc2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate?
The InChIKey is NWUAZMNVAJCMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-15-6-4-13(5-7-15)10-18-11-14-8-9-22-12-14/h4-9,12,18H,10-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate?
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate has a molecular weight of 318.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 107239520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).