tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate

C18H29BrN2O3 — CID 114077661

IUPACtert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCOc1ccc(Br)c(CNCC(C)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29BrN2O3/c1-13(12-21(5)17(22)24-18(2,3)4)10-20-11-14-9-15(23-6)7-8-16(14)19/h7-9,13,20H,10-12H2,1-6H3
InChIKeyWWXFTWVJXBZMPK-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 114077661) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
PubChem CID114077661
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Nametert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCOc1ccc(Br)c(CNCC(C)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29BrN2O3/c1-13(12-21(5)17(22)24-18(2,3)4)10-20-11-14-9-15(23-6)7-8-16(14)19/h7-9,13,20H,10-12H2,1-6H3
InChIKeyWWXFTWVJXBZMPK-UHFFFAOYSA-N
XLogP4.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
tert-butyl N-[3-[(6-methoxy-2-pyridinyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103527227
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
tert-butyl N-methyl-N-[2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propyl]carbamate
CID 107246776
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
tert-butyl N-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]ethyl]-N-methylcarbamate
CID 104582196
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate (CID 114077661) is tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate is COc1ccc(Br)c(CNCC(C)CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is WWXFTWVJXBZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-13(12-21(5)17(22)24-18(2,3)4)10-20-11-14-9-15(23-6)7-8-16(14)19/h7-9,13,20H,10-12H2,1-6H3.
What are the key properties of tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 401.35 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 114077661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).