tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate

C13H21ClN2O2S — CID 115607022

IUPACtert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCNC(=O)OC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2O2S/c1-9(10-5-6-11(14)19-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyXIQKFYDWPBDZKL-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate

tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate (PubChem CID 115607022) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
PubChem CID115607022
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Nametert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCNC(=O)OC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2O2S/c1-9(10-5-6-11(14)19-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyXIQKFYDWPBDZKL-UHFFFAOYSA-N
XLogP3.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-cyclopropylethyl]carbamate
CID 103785726
N-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethylamino]propanamide
CID 112688580
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239977
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]acetate
CID 43438917
5-[1-(5-chlorothiophen-2-yl)ethylamino]pentanoic acid
CID 103243977
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate (CID 115607022) is tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate is CC(NCCNC(=O)OC(C)(C)C)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate?
The InChIKey is XIQKFYDWPBDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-9(10-5-6-11(14)19-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate has a molecular weight of 304.84 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate is sourced from PubChem (CID 115607022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).