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

C15H26BrN3O2S — CID 102729812

IUPACtert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate
SMILESCN(Cc1csc(Br)c1)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26BrN3O2S/c1-15(2,3)21-14(20)18-6-5-12(8-17)19(4)9-11-7-13(16)22-10-11/h7,10,12H,5-6,8-9,17H2,1-4H3,(H,18,20)
InChIKeyPLWBTTWDOYTHGU-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.18
Rot. Bonds7

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

tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate (PubChem CID 102729812) 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]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate
PubChem CID102729812
Molecular FormulaC15H26BrN3O2S
Molecular Weight392.36 g/mol
Exact Mass391.09
IUPAC Nametert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate
SMILESCN(Cc1csc(Br)c1)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26BrN3O2S/c1-15(2,3)21-14(20)18-6-5-12(8-17)19(4)9-11-7-13(16)22-10-11/h7,10,12H,5-6,8-9,17H2,1-4H3,(H,18,20)
InChIKeyPLWBTTWDOYTHGU-UHFFFAOYSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257496
N'-[(5-bromothiophen-3-yl)methyl]-N-ethyloxamide
CID 56786386
tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 63789229
tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methyl]carbamate
CID 105526956
tert-butyl N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]carbamate
CID 139674638
Tert-butyl 4-[(5-bromothiophen-3-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 141389300
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]acetamide
CID 37654329
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]-2-methylpropanamide
CID 43431968
2-[(5-bromothiophen-3-yl)methylamino]-N-ethylpropanamide
CID 43431987
2-[(5-bromothiophen-3-yl)methylamino]-N-propan-2-ylacetamide
CID 43432024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate (CID 102729812) is tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate is CN(Cc1csc(Br)c1)C(CN)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate?
The InChIKey is PLWBTTWDOYTHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O2S/c1-15(2,3)21-14(20)18-6-5-12(8-17)19(4)9-11-7-13(16)22-10-11/h7,10,12H,5-6,8-9,17H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate?
tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate has a molecular weight of 392.36 g/mol, XLogP of 3.18, 7 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]butyl]carbamate is sourced from PubChem (CID 102729812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).