tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate

C17H26N2O3 — CID 103740145

IUPACtert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
SMILESC=CCOc1ccc(CNCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-12-21-15-8-6-14(7-9-15)13-18-10-11-19-16(20)22-17(2,3)4/h5-9,18H,1,10-13H2,2-4H3,(H,19,20)
InChIKeyRWJWHXFXVSNVDD-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.87
Rot. Bonds8

About tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate (PubChem CID 103740145) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
PubChem CID103740145
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
SMILESC=CCOc1ccc(CNCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-12-21-15-8-6-14(7-9-15)13-18-10-11-19-16(20)22-17(2,3)4/h5-9,18H,1,10-13H2,2-4H3,(H,19,20)
InChIKeyRWJWHXFXVSNVDD-UHFFFAOYSA-N
XLogP2.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]propanamide
CID 28651449
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
CID 155247852
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate (CID 103740145) is tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate is C=CCOc1ccc(CNCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate?
The InChIKey is RWJWHXFXVSNVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-12-21-15-8-6-14(7-9-15)13-18-10-11-19-16(20)22-17(2,3)4/h5-9,18H,1,10-13H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103740145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).