tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate

C20H32BrNO3 — CID 122595944

IUPACtert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(COCCCCCCBr)cc1
InChIInChI=1S/C20H32BrNO3/c1-20(2,3)25-19(23)22-14-12-17-8-10-18(11-9-17)16-24-15-7-5-4-6-13-21/h8-11H,4-7,12-16H2,1-3H3,(H,22,23)
InChIKeyUYAIJNNAYKMRAS-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.23
Rot. Bonds11

About tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate (PubChem CID 122595944) has the molecular formula C20H32BrNO3 and a molecular weight of 414.38 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate
PubChem CID122595944
Molecular FormulaC20H32BrNO3
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Nametert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(COCCCCCCBr)cc1
InChIInChI=1S/C20H32BrNO3/c1-20(2,3)25-19(23)22-14-12-17-8-10-18(11-9-17)16-24-15-7-5-4-6-13-21/h8-11H,4-7,12-16H2,1-3H3,(H,22,23)
InChIKeyUYAIJNNAYKMRAS-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
methyl N-[2-[4-(5-ethoxypentylamino)phenyl]ethyl]carbamate
CID 90996161
1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate
CID 159155996
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate (CID 122595944) is tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(COCCCCCCBr)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate?
The InChIKey is UYAIJNNAYKMRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNO3/c1-20(2,3)25-19(23)22-14-12-17-8-10-18(11-9-17)16-24-15-7-5-4-6-13-21/h8-11H,4-7,12-16H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate has a molecular weight of 414.38 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 122595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).