tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate

C15H24N2O4 — CID 103953299

IUPACtert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17(4)8-7-16-10-11-5-6-12(18)13(19)9-11/h5-6,9,16,18-19H,7-8,10H2,1-4H3
InChIKeySMWYQJAFRKNXTI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate (PubChem CID 103953299) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
PubChem CID103953299
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nametert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17(4)8-7-16-10-11-5-6-12(18)13(19)9-11/h5-6,9,16,18-19H,7-8,10H2,1-4H3
InChIKeySMWYQJAFRKNXTI-UHFFFAOYSA-N
XLogP2.05
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(4-hydroxy-3-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953303
tert-butyl N-[2-(1H-indol-6-ylmethylamino)ethyl]-N-methylcarbamate
CID 107244952
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808
tert-butyl N-[2-[(3-fluoro-5-hydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 104878956
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]ethyl]carbamate;ethane
CID 162438051
tert-butyl N-tert-butyl-N-[2-[(4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 107446229
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245208
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate (CID 103953299) is tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate is CN(CCNCc1ccc(O)c(O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate?
The InChIKey is SMWYQJAFRKNXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17(4)8-7-16-10-11-5-6-12(18)13(19)9-11/h5-6,9,16,18-19H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate has a molecular weight of 296.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 103953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).