tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate

C14H20N2O2 — CID 112980140

IUPACtert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
SMILESC=CCNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-5-10-15-11-6-8-12(9-7-11)16-13(17)18-14(2,3)4/h5-9,15H,1,10H2,2-4H3,(H,16,17)
InChIKeyMVMXPSCSWBKZSW-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate

tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate (PubChem CID 112980140) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
PubChem CID112980140
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
SMILESC=CCNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-5-10-15-11-6-8-12(9-7-11)16-13(17)18-14(2,3)4/h5-9,15H,1,10H2,2-4H3,(H,16,17)
InChIKeyMVMXPSCSWBKZSW-UHFFFAOYSA-N
XLogP3.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate (CID 112980140) is tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate is C=CCNc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate?
The InChIKey is MVMXPSCSWBKZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-10-15-11-6-8-12(9-7-11)16-13(17)18-14(2,3)4/h5-9,15H,1,10H2,2-4H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate?
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate has a molecular weight of 248.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate is sourced from PubChem (CID 112980140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).