tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate

C16H24N2O2 — CID 169467521

IUPACtert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
SMILESCNCc1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-6-9-13-7-5-8-14(11-13)12-17-4/h5-9,11,17H,10,12H2,1-4H3,(H,18,19)
InChIKeyHRQANJCRFDXICL-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169467521) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169467521
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
SMILESCNCc1cccc(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-6-9-13-7-5-8-14(11-13)12-17-4/h5-9,11,17H,10,12H2,1-4H3,(H,18,19)
InChIKeyHRQANJCRFDXICL-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate (CID 169467521) is tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate is CNCc1cccc(C=CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is HRQANJCRFDXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-6-9-13-7-5-8-14(11-13)12-17-4/h5-9,11,17H,10,12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).