tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate

C15H22N2O3 — CID 107236651

IUPACtert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate
SMILESC=CCOc1ccccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h5-9,16H,1,10-11H2,2-4H3,(H,17,18)
InChIKeyNYCGKWHHMOCKTH-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate

tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate (PubChem CID 107236651) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate
PubChem CID107236651
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate
SMILESC=CCOc1ccccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h5-9,16H,1,10-11H2,2-4H3,(H,17,18)
InChIKeyNYCGKWHHMOCKTH-UHFFFAOYSA-N
XLogP2.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 137320522
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tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
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N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
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2-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propane-1,3-diol
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N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
tert-butyl N-[2,3-dihydroxy-3-(2-prop-2-enoxyphenyl)propyl]carbamate
CID 170833441
bis[(2-prop-2-enoxyphenyl)methyl] carbonate
CID 129103920
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
N-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54950815
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
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tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate (CID 107236651) is tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate is C=CCOc1ccccc1CNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate?
The InChIKey is NYCGKWHHMOCKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-10-19-13-9-7-6-8-12(13)11-16-17-14(18)20-15(2,3)4/h5-9,16H,1,10-11H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate?
tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate has a molecular weight of 278.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-prop-2-enoxyphenyl)methylamino]carbamate is sourced from PubChem (CID 107236651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).