tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate

C16H26N2O4 — CID 107249254

IUPACtert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1cccc(O)c1O
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)17-10-16(4,5)18-9-11-7-6-8-12(19)13(11)20/h6-8,18-20H,9-10H2,1-5H3,(H,17,21)
InChIKeyNXSIHYLHXHAQQH-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate

tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate (PubChem CID 107249254) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate
PubChem CID107249254
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1cccc(O)c1O
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)17-10-16(4,5)18-9-11-7-6-8-12(19)13(11)20/h6-8,18-20H,9-10H2,1-5H3,(H,17,21)
InChIKeyNXSIHYLHXHAQQH-UHFFFAOYSA-N
XLogP2.49
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[2-methyl-2-[(4-methyl-3-pyridinyl)methylamino]propyl]carbamate
CID 107249231
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
CID 52859596
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851551
tert-butyl N-[2-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851547
tert-butyl N-[2-methyl-2-[(2,4,6-trimethylphenyl)methylamino]propyl]carbamate
CID 107249252
tert-butyl N-[2-methyl-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate
CID 107249153
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[2-(2,6-diethylanilino)-2-oxoethyl]carbamate
CID 112997331
tert-butyl N-[2-amino-3-(2-hydroxyphenyl)propyl]carbamate
CID 84729781

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate (CID 107249254) is tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)NCc1cccc(O)c1O.
What is the InChIKey of tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate?
The InChIKey is NXSIHYLHXHAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)17-10-16(4,5)18-9-11-7-6-8-12(19)13(11)20/h6-8,18-20H,9-10H2,1-5H3,(H,17,21).
What are the key properties of tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 2.49, 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-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate is sourced from PubChem (CID 107249254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).