tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate

C17H21BrN2O2S — CID 104756662

IUPACtert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NCc2sccc2Br)c1
InChIInChI=1S/C17H21BrN2O2S/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)19-11-15-14(18)7-8-23-15/h4-9,19H,10-11H2,1-3H3,(H,20,21)
InChIKeyHDNMCCPTAGJZCC-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate

tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate (PubChem CID 104756662) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
PubChem CID104756662
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Nametert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NCc2sccc2Br)c1
InChIInChI=1S/C17H21BrN2O2S/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)19-11-15-14(18)7-8-23-15/h4-9,19H,10-11H2,1-3H3,(H,20,21)
InChIKeyHDNMCCPTAGJZCC-UHFFFAOYSA-N
XLogP5.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602
tert-butyl N-[2-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 107240265
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
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tert-butyl N-[[3-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]methyl]carbamate
CID 103936431
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(dicyclopropylmethylamino)phenyl]methyl]carbamate
CID 103936435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate (CID 104756662) is tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(NCc2sccc2Br)c1.
What is the InChIKey of tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The InChIKey is HDNMCCPTAGJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)19-11-15-14(18)7-8-23-15/h4-9,19H,10-11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate has a molecular weight of 397.34 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 104756662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).