tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane

C16H27NO3 — CID 153377794

IUPACtert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
SMILESCC.Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO3.C2H6/c1-11-5-7-12(8-6-11)17-10-9-15-13(16)18-14(2,3)4;1-2/h5-8H,9-10H2,1-4H3,(H,15,16);1-2H3
InChIKeyKMQBULQVAYWADE-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane (PubChem CID 153377794) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
PubChem CID153377794
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
SMILESCC.Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO3.C2H6/c1-11-5-7-12(8-6-11)17-10-9-15-13(16)18-14(2,3)4;1-2/h5-8H,9-10H2,1-4H3,(H,15,16);1-2H3
InChIKeyKMQBULQVAYWADE-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 144965448
tert-butyl N-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]carbamate
CID 145199582
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane (CID 153377794) is tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane is CC.Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
The InChIKey is KMQBULQVAYWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C2H6/c1-11-5-7-12(8-6-11)17-10-9-15-13(16)18-14(2,3)4;1-2/h5-8H,9-10H2,1-4H3,(H,15,16);1-2H3.
What are the key properties of tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane?
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane has a molecular weight of 281.40 g/mol, XLogP of 3.92, 4 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-methylphenoxy)ethyl]carbamate;ethane is sourced from PubChem (CID 153377794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).