tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate

C17H28N2O4 — CID 107254041

IUPACtert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)cc1O
InChIInChI=1S/C17H28N2O4/c1-11(2)14(10-19-16(22)23-17(3,4)5)18-9-12-6-7-13(20)8-15(12)21/h6-8,11,14,18,20-21H,9-10H2,1-5H3,(H,19,22)
InChIKeyIXIYVBJFAXEFMD-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.74
Rot. Bonds6

About tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107254041) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
PubChem CID107254041
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)cc1O
InChIInChI=1S/C17H28N2O4/c1-11(2)14(10-19-16(22)23-17(3,4)5)18-9-12-6-7-13(20)8-15(12)21/h6-8,11,14,18,20-21H,9-10H2,1-5H3,(H,19,22)
InChIKeyIXIYVBJFAXEFMD-UHFFFAOYSA-N
XLogP2.74
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
CID 107254353
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
CID 107254102
tert-butyl N-[3-methyl-2-[(3-methylfuran-2-yl)methylamino]butyl]carbamate
CID 107254248
tert-butyl N-[2-(2,2-dimethoxyethylamino)-3-methylbutyl]carbamate
CID 107254177
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate (CID 107254041) is tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)cc1O.
What is the InChIKey of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is IXIYVBJFAXEFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-11(2)14(10-19-16(22)23-17(3,4)5)18-9-12-6-7-13(20)8-15(12)21/h6-8,11,14,18,20-21H,9-10H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 2.74, 6 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]-3-methylbutyl]carbamate is sourced from PubChem (CID 107254041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).