tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate

C15H26BrN3O2S — CID 102729814

IUPACtert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C15H26BrN3O2S/c1-10(18-14(20)21-15(2,3)4)12(7-17)19(5)8-11-6-13(16)22-9-11/h6,9-10,12H,7-8,17H2,1-5H3,(H,18,20)
InChIKeyRVONXZVYSBUZBG-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate

tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate (PubChem CID 102729814) has the molecular formula C15H26BrN3O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate
PubChem CID102729814
Molecular FormulaC15H26BrN3O2S
Molecular Weight392.36 g/mol
Exact Mass391.09
IUPAC Nametert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C15H26BrN3O2S/c1-10(18-14(20)21-15(2,3)4)12(7-17)19(5)8-11-6-13(16)22-9-11/h6,9-10,12H,7-8,17H2,1-5H3,(H,18,20)
InChIKeyRVONXZVYSBUZBG-UHFFFAOYSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[(2-bromothiophen-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-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methyl]carbamate
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tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate
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CID 43432024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate (CID 102729814) is tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(CN)N(C)Cc1csc(Br)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate?
The InChIKey is RVONXZVYSBUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O2S/c1-10(18-14(20)21-15(2,3)4)12(7-17)19(5)8-11-6-13(16)22-9-11/h6,9-10,12H,7-8,17H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate has a molecular weight of 392.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 102729814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).