tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate

C16H24Br2N2O3 — CID 107741164

IUPACtert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(Br)c(O)c(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24Br2N2O3/c1-5-11(20-15(22)23-16(2,3)4)9-19-8-10-6-12(17)14(21)13(18)7-10/h6-7,11,19,21H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyPBUOQXWGLRFCSK-UHFFFAOYSA-N
MW452.19 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 107741164) has the molecular formula C16H24Br2N2O3 and a molecular weight of 452.19 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
PubChem CID107741164
Molecular FormulaC16H24Br2N2O3
Molecular Weight452.19 g/mol
Exact Mass450.02
IUPAC Nametert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(Br)c(O)c(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24Br2N2O3/c1-5-11(20-15(22)23-16(2,3)4)9-19-8-10-6-12(17)14(21)13(18)7-10/h6-7,11,19,21H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyPBUOQXWGLRFCSK-UHFFFAOYSA-N
XLogP4.31
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
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tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
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tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
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tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
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tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
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tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250677
tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
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tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate (CID 107741164) is tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate is CCC(CNCc1cc(Br)c(O)c(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is PBUOQXWGLRFCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2N2O3/c1-5-11(20-15(22)23-16(2,3)4)9-19-8-10-6-12(17)14(21)13(18)7-10/h6-7,11,19,21H,5,8-9H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 452.19 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107741164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).