tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate

C14H22N2O4 — CID 103740181

IUPACtert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(O)cc1O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)16-7-6-15-9-10-4-5-11(17)8-12(10)18/h4-5,8,15,17-18H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyFRISTBBGNFORQI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate (PubChem CID 103740181) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
PubChem CID103740181
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(O)cc1O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)16-7-6-15-9-10-4-5-11(17)8-12(10)18/h4-5,8,15,17-18H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyFRISTBBGNFORQI-UHFFFAOYSA-N
XLogP1.71
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
CID 52859596
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740311
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
3-[(2,4-dihydroxyphenyl)methylamino]propanamide
CID 43553298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate (CID 103740181) is tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccc(O)cc1O.
What is the InChIKey of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate?
The InChIKey is FRISTBBGNFORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)16-7-6-15-9-10-4-5-11(17)8-12(10)18/h4-5,8,15,17-18H,6-7,9H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate has a molecular weight of 282.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).