tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate

C13H21BrN2O2S — CID 103647190

IUPACtert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1csc(Br)c1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,3)18-12(17)16-6-4-5-15-8-10-7-11(14)19-9-10/h7,9,15H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyAQJXPARYDUDFHE-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate

tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate (PubChem CID 103647190) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
PubChem CID103647190
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Nametert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1csc(Br)c1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,3)18-12(17)16-6-4-5-15-8-10-7-11(14)19-9-10/h7,9,15H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyAQJXPARYDUDFHE-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.52
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

3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
CID 38638540
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tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257496
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tert-butylN-[(thiophen-3-yl)methyl]carbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methyl]carbamate
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tert-butyl N-[(5-bromo-2-chlorothiophen-3-yl)methyl]carbamate
CID 141388042
Tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate
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tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
CID 161489889
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate (CID 103647190) is tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1csc(Br)c1.
What is the InChIKey of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate?
The InChIKey is AQJXPARYDUDFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-13(2,3)18-12(17)16-6-4-5-15-8-10-7-11(14)19-9-10/h7,9,15H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate has a molecular weight of 349.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 103647190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).