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

C15H21N3O2 — CID 107803681

IUPACtert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
SMILESCc1cccc(NCCNC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H21N3O2/c1-11-6-5-7-13(12(11)10-16)17-8-9-18-14(19)20-15(2,3)4/h5-7,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyWKHCLPOPNYJPOE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds4

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

tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate (PubChem CID 107803681) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
PubChem CID107803681
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate
SMILESCc1cccc(NCCNC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H21N3O2/c1-11-6-5-7-13(12(11)10-16)17-8-9-18-14(19)20-15(2,3)4/h5-7,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyWKHCLPOPNYJPOE-UHFFFAOYSA-N
XLogP2.80
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 107799451
2-[2-(2-methoxyethoxy)ethylamino]-6-methylbenzonitrile
CID 114003061
2-methyl-6-(octylamino)benzonitrile
CID 107803295
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
CID 115748753
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate (CID 107803681) is tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate is Cc1cccc(NCCNC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate?
The InChIKey is WKHCLPOPNYJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-6-5-7-13(12(11)10-16)17-8-9-18-14(19)20-15(2,3)4/h5-7,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate?
tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-3-methylanilino)ethyl]carbamate is sourced from PubChem (CID 107803681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).