tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate

C15H22N2O3 — CID 117446430

IUPACtert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(/C=C/CN)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-12-10-11(6-5-9-16)7-8-13(12)19-4/h5-8,10H,9,16H2,1-4H3,(H,17,18)/b6-5+
InChIKeyOPXPBANICQMWDM-AATRIKPKSA-N
MW278.35 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate (PubChem CID 117446430) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
PubChem CID117446430
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(/C=C/CN)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-12-10-11(6-5-9-16)7-8-13(12)19-4/h5-8,10H,9,16H2,1-4H3,(H,17,18)/b6-5+
InChIKeyOPXPBANICQMWDM-AATRIKPKSA-N
XLogP3.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
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tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
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tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[5-(1-aminopropan-2-ylamino)-2-methoxyphenyl]carbamate
CID 107239656
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate (CID 117446430) is tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate is COc1ccc(/C=C/CN)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate?
The InChIKey is OPXPBANICQMWDM-AATRIKPKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-12-10-11(6-5-9-16)7-8-13(12)19-4/h5-8,10H,9,16H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate has a molecular weight of 278.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 117446430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).