tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate

C14H21ClN2O2 — CID 112702215

IUPACtert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
SMILESCc1c(Cl)cccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21ClN2O2/c1-10-11(15)6-5-7-12(10)16-8-9-17-13(18)19-14(2,3)4/h5-7,16H,8-9H2,1-4H3,(H,17,18)
InChIKeyZFRSCARXFQNTOI-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate

tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate (PubChem CID 112702215) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
PubChem CID112702215
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Nametert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
SMILESCc1c(Cl)cccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21ClN2O2/c1-10-11(15)6-5-7-12(10)16-8-9-17-13(18)19-14(2,3)4/h5-7,16H,8-9H2,1-4H3,(H,17,18)
InChIKeyZFRSCARXFQNTOI-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
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 2-(3-chloro-2-methylanilino)acetate
CID 60679121
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
CID 107803681
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
CID 113059766
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
CID 115748753
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113070014
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886470
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate (CID 112702215) is tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate is Cc1c(Cl)cccc1NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate?
The InChIKey is ZFRSCARXFQNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10-11(15)6-5-7-12(10)16-8-9-17-13(18)19-14(2,3)4/h5-7,16H,8-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate?
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate has a molecular weight of 284.79 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate is sourced from PubChem (CID 112702215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).