tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate

C16H23Cl2NO3 — CID 66790471

IUPACtert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CCCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)14(6-5-9-20)11-7-8-12(17)13(18)10-11/h7-8,10,14,20H,5-6,9H2,1-4H3
InChIKeyUCXDIZDKAVBBET-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate

tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate (PubChem CID 66790471) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
PubChem CID66790471
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC Nametert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CCCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)14(6-5-9-20)11-7-8-12(17)13(18)10-11/h7-8,10,14,20H,5-6,9H2,1-4H3
InChIKeyUCXDIZDKAVBBET-UHFFFAOYSA-N
XLogP4.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate (CID 66790471) is tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CCCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The InChIKey is UCXDIZDKAVBBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)14(6-5-9-20)11-7-8-12(17)13(18)10-11/h7-8,10,14,20H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate has a molecular weight of 348.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate is sourced from PubChem (CID 66790471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).