tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate

C19H29Cl2NO2 — CID 171661734

IUPACtert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H29Cl2NO2/c1-5-6-7-8-10-14(13-22-18(23)24-19(2,3)4)17-15(20)11-9-12-16(17)21/h9,11-12,14H,5-8,10,13H2,1-4H3,(H,22,23)
InChIKeySFWUYAHBGNDUCA-UHFFFAOYSA-N
MW374.35 g/mol
LogP6.57
Rot. Bonds8

About tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate

tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate (PubChem CID 171661734) has the molecular formula C19H29Cl2NO2 and a molecular weight of 374.35 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate
PubChem CID171661734
Molecular FormulaC19H29Cl2NO2
Molecular Weight374.35 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H29Cl2NO2/c1-5-6-7-8-10-14(13-22-18(23)24-19(2,3)4)17-15(20)11-9-12-16(17)21/h9,11-12,14H,5-8,10,13H2,1-4H3,(H,22,23)
InChIKeySFWUYAHBGNDUCA-UHFFFAOYSA-N
XLogP6.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate (CID 171661734) is tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate?
The InChIKey is SFWUYAHBGNDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2NO2/c1-5-6-7-8-10-14(13-22-18(23)24-19(2,3)4)17-15(20)11-9-12-16(17)21/h9,11-12,14H,5-8,10,13H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate?
tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate has a molecular weight of 374.35 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-dichlorophenyl)octyl]carbamate is sourced from PubChem (CID 171661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).