tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate

C15H25ClN2O3S — CID 107257286

IUPACtert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNCc1cc(Cl)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25ClN2O3S/c1-11(19)9-18(14(20)21-15(2,3)4)6-5-17-8-13-7-12(16)10-22-13/h7,10-11,17,19H,5-6,8-9H2,1-4H3
InChIKeyRGVIKZRYVBOINE-UHFFFAOYSA-N
MW348.90 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate

tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate (PubChem CID 107257286) has the molecular formula C15H25ClN2O3S and a molecular weight of 348.90 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
PubChem CID107257286
Molecular FormulaC15H25ClN2O3S
Molecular Weight348.90 g/mol
Exact Mass348.13
IUPAC Nametert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNCc1cc(Cl)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25ClN2O3S/c1-11(19)9-18(14(20)21-15(2,3)4)6-5-17-8-13-7-12(16)10-22-13/h7,10-11,17,19H,5-6,8-9H2,1-4H3
InChIKeyRGVIKZRYVBOINE-UHFFFAOYSA-N
XLogP3.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257292
tert-butyl N-[2-[(5-ethylfuran-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257164
tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
CID 114078129
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103724173
tert-butyl N-(2-hydroxypropyl)-N-[2-[(3-methoxy-2-methylpropyl)amino]ethyl]carbamate
CID 107257320
N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 107165869
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
CID 107252602
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate (CID 107257286) is tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate is CC(O)CN(CCNCc1cc(Cl)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The InChIKey is RGVIKZRYVBOINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O3S/c1-11(19)9-18(14(20)21-15(2,3)4)6-5-17-8-13-7-12(16)10-22-13/h7,10-11,17,19H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate has a molecular weight of 348.90 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate is sourced from PubChem (CID 107257286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).