methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate

C14H20Br2N2O3 — CID 12861510

IUPACmethyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
SMILESCOC(=O)Nc1c(Br)cc(C(O)CNC(C)(C)C)cc1Br
InChIInChI=1S/C14H20Br2N2O3/c1-14(2,3)17-7-11(19)8-5-9(15)12(10(16)6-8)18-13(20)21-4/h5-6,11,17,19H,7H2,1-4H3,(H,18,20)
InChIKeyQILYUCGAVXGPNE-UHFFFAOYSA-N
MW424.13 g/mol
LogP3.81
Rot. Bonds4

About methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate

methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate (PubChem CID 12861510) has the molecular formula C14H20Br2N2O3 and a molecular weight of 424.13 g/mol. Its IUPAC name is methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
PubChem CID12861510
Molecular FormulaC14H20Br2N2O3
Molecular Weight424.13 g/mol
Exact Mass421.98
IUPAC Namemethyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
SMILESCOC(=O)Nc1c(Br)cc(C(O)CNC(C)(C)C)cc1Br
InChIInChI=1S/C14H20Br2N2O3/c1-14(2,3)17-7-11(19)8-5-9(15)12(10(16)6-8)18-13(20)21-4/h5-6,11,17,19H,7H2,1-4H3,(H,18,20)
InChIKeyQILYUCGAVXGPNE-UHFFFAOYSA-N
XLogP3.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.13
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]carbamate;hydrochloride
CID 12861514
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 70405373
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate?
The IUPAC name of methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate (CID 12861510) is methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate is COC(=O)Nc1c(Br)cc(C(O)CNC(C)(C)C)cc1Br.
What is the InChIKey of methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate?
The InChIKey is QILYUCGAVXGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O3/c1-14(2,3)17-7-11(19)8-5-9(15)12(10(16)6-8)18-13(20)21-4/h5-6,11,17,19H,7H2,1-4H3,(H,18,20).
What are the key properties of methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate?
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate has a molecular weight of 424.13 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate is sourced from PubChem (CID 12861510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).