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

C16H27BrN2O2S — CID 107251602

IUPACtert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNCc1csc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN2O2S/c1-6-16(7-2,19-14(20)21-15(3,4)5)11-18-9-12-8-13(17)22-10-12/h8,10,18H,6-7,9,11H2,1-5H3,(H,19,20)
InChIKeyBPIQNSRIIREHBI-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.68
Rot. Bonds7

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

tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate (PubChem CID 107251602) has the molecular formula C16H27BrN2O2S and a molecular weight of 391.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate
PubChem CID107251602
Molecular FormulaC16H27BrN2O2S
Molecular Weight391.38 g/mol
Exact Mass390.10
IUPAC Nametert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNCc1csc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN2O2S/c1-6-16(7-2,19-14(20)21-15(3,4)5)11-18-9-12-8-13(17)22-10-12/h8,10,18H,6-7,9,11H2,1-5H3,(H,19,20)
InChIKeyBPIQNSRIIREHBI-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257496
tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate
CID 24229570
tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
CID 103647190
tert-butyl N-[(5-bromothiophen-3-yl)methyl]carbamate
CID 105526956
2-[(5-bromothiophen-3-yl)methylamino]-N-tert-butylacetamide
CID 47272120
tert-butyl N-[3-[(5-bromothiophen-3-yl)methyl-methylamino]-3-oxopropyl]carbamate
CID 60580125
tert-butyl N-[1-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956606
tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate
CID 102729812
tert-butyl N-[3-amino-2-[(5-bromothiophen-3-yl)methyl-methylamino]propyl]carbamate
CID 102729813
tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-yl]carbamate
CID 102729814
tert-butyl N-[2-(thiophen-3-ylmethylamino)propyl]carbamate
CID 103389908
tert-butyl N-[[2-[(5-bromothiophen-3-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103700566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate (CID 107251602) is tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate is CCC(CC)(CNCc1csc(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate?
The InChIKey is BPIQNSRIIREHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2S/c1-6-16(7-2,19-14(20)21-15(3,4)5)11-18-9-12-8-13(17)22-10-12/h8,10,18H,6-7,9,11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate has a molecular weight of 391.38 g/mol, XLogP of 4.68, 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-[[(5-bromothiophen-3-yl)methylamino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 107251602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).