tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate

C16H29N3O2S — CID 107256585

IUPACtert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1sccc1N
InChIInChI=1S/C16H29N3O2S/c1-5-6-7-12(10-19-15(20)21-16(2,3)4)18-11-14-13(17)8-9-22-14/h8-9,12,18H,5-7,10-11,17H2,1-4H3,(H,19,20)
InChIKeyFBMZJYISUYXOOJ-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.50
Rot. Bonds8

About tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate

tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate (PubChem CID 107256585) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
PubChem CID107256585
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1sccc1N
InChIInChI=1S/C16H29N3O2S/c1-5-6-7-12(10-19-15(20)21-16(2,3)4)18-11-14-13(17)8-9-22-14/h8-9,12,18H,5-7,10-11,17H2,1-4H3,(H,19,20)
InChIKeyFBMZJYISUYXOOJ-UHFFFAOYSA-N
XLogP3.50
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 103753218
tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
CID 103753203
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
2-[(hexan-2-ylamino)methyl]thiophen-3-amine
CID 66385998
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855
tert-butyl N-[2-(octan-4-ylamino)propyl]carbamate
CID 106022993
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)hexyl]carbamate
CID 107256508
tert-butyl N-[2-(5-methylhexan-2-ylamino)hexyl]carbamate
CID 107256457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate (CID 107256585) is tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate is CCCCC(CNC(=O)OC(C)(C)C)NCc1sccc1N.
What is the InChIKey of tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate?
The InChIKey is FBMZJYISUYXOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-5-6-7-12(10-19-15(20)21-16(2,3)4)18-11-14-13(17)8-9-22-14/h8-9,12,18H,5-7,10-11,17H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate?
tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate has a molecular weight of 327.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate is sourced from PubChem (CID 107256585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).