tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene

C14H22ClNO3 — CID 145267915

IUPACtert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
SMILESCC(C)(C)OC(=O)NCCO.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C7H15NO3/c1-6-2-4-7(8)5-3-6;1-7(2,3)11-6(10)8-4-5-9/h2-5H,1H3;9H,4-5H2,1-3H3,(H,8,10)
InChIKeyBREBVHGHSCWPCX-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene

tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene (PubChem CID 145267915) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
PubChem CID145267915
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
SMILESCC(C)(C)OC(=O)NCCO.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H7Cl.C7H15NO3/c1-6-2-4-7(8)5-3-6;1-7(2,3)11-6(10)8-4-5-9/h2-5H,1H3;9H,4-5H2,1-3H3,(H,8,10)
InChIKeyBREBVHGHSCWPCX-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene (CID 145267915) is tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene is CC(C)(C)OC(=O)NCCO.Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene?
The InChIKey is BREBVHGHSCWPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C7H15NO3/c1-6-2-4-7(8)5-3-6;1-7(2,3)11-6(10)8-4-5-9/h2-5H,1H3;9H,4-5H2,1-3H3,(H,8,10).
What are the key properties of tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene?
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene has a molecular weight of 287.79 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene is sourced from PubChem (CID 145267915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).