tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate

C15H21N3O3 — CID 115628902

IUPACtert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(OCC#N)cc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-10-9-17-12-4-6-13(7-5-12)20-11-8-16/h4-7,17H,9-11H2,1-3H3,(H,18,19)
InChIKeyGQTBBWDEDYWAHD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate

tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate (PubChem CID 115628902) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
PubChem CID115628902
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(OCC#N)cc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-10-9-17-12-4-6-13(7-5-12)20-11-8-16/h4-7,17H,9-11H2,1-3H3,(H,18,19)
InChIKeyGQTBBWDEDYWAHD-UHFFFAOYSA-N
XLogP2.53
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
CID 115997337
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate (CID 115628902) is tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(OCC#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate?
The InChIKey is GQTBBWDEDYWAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-10-9-17-12-4-6-13(7-5-12)20-11-8-16/h4-7,17H,9-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate?
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate is sourced from PubChem (CID 115628902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).