tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate

C14H23ClN2O2S — CID 107094658

IUPACtert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCc1ccc(Cl)s1
InChIInChI=1S/C14H23ClN2O2S/c1-14(2,3)19-13(18)17-9-4-8-16-10-7-11-5-6-12(15)20-11/h5-6,16H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyZKMFMQPDSYQHSG-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate

tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate (PubChem CID 107094658) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
PubChem CID107094658
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCc1ccc(Cl)s1
InChIInChI=1S/C14H23ClN2O2S/c1-14(2,3)19-13(18)17-9-4-8-16-10-7-11-5-6-12(15)20-11/h5-6,16H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyZKMFMQPDSYQHSG-UHFFFAOYSA-N
XLogP3.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.45
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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]cyclobutyl]carbamate
CID 106041710
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
5-[2-(5-chlorothiophen-2-yl)ethylamino]pentan-1-ol
CID 106046424
tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate
CID 106396801
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfonylpropan-1-amine
CID 106046353
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylpentan-1-amine
CID 102671613
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate (CID 107094658) is tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate?
The InChIKey is ZKMFMQPDSYQHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-14(2,3)19-13(18)17-9-4-8-16-10-7-11-5-6-12(15)20-11/h5-6,16H,4,7-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate has a molecular weight of 318.87 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 107094658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).