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

C17H27BrN2O3 — CID 107738040

IUPACtert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1cc(Br)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27BrN2O3/c1-12(2)20(16(22)23-17(3,4)5)9-8-19-11-13-10-14(18)6-7-15(13)21/h6-7,10,12,19,21H,8-9,11H2,1-5H3
InChIKeyBKJVHLLWLVIRBR-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.89
Rot. Bonds6

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

tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107738040) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107738040
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Nametert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1cc(Br)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27BrN2O3/c1-12(2)20(16(22)23-17(3,4)5)9-8-19-11-13-10-14(18)6-7-15(13)21/h6-7,10,12,19,21H,8-9,11H2,1-5H3
InChIKeyBKJVHLLWLVIRBR-UHFFFAOYSA-N
XLogP3.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
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-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (CID 107738040) is tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCNCc1cc(Br)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is BKJVHLLWLVIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3/c1-12(2)20(16(22)23-17(3,4)5)9-8-19-11-13-10-14(18)6-7-15(13)21/h6-7,10,12,19,21H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 387.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107738040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).