tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate

C16H26BrN3O2 — CID 107245980

IUPACtert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1ccc(Br)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrN3O2/c1-12(2)20(15(21)22-16(3,4)5)9-8-18-11-14-7-6-13(17)10-19-14/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyZKIZQCCRSQMHQZ-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107245980) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107245980
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1ccc(Br)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrN3O2/c1-12(2)20(15(21)22-16(3,4)5)9-8-18-11-14-7-6-13(17)10-19-14/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyZKIZQCCRSQMHQZ-UHFFFAOYSA-N
XLogP3.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(5-bromofuran-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245855
tert-butyl N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245687
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245917
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate (CID 107245980) is tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCNCc1ccc(Br)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is ZKIZQCCRSQMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-12(2)20(15(21)22-16(3,4)5)9-8-18-11-14-7-6-13(17)10-19-14/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 372.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107245980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).