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

C16H26N2O4 — CID 102809695

IUPACtert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-11(18-15(21)22-16(2,3)4)7-8-17-10-12-5-6-13(19)14(20)9-12/h5-6,9,11,17,19-20H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyLPVLVNRNBOBVNV-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.49
Rot. Bonds6

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

tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 102809695) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
PubChem CID102809695
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-11(18-15(21)22-16(2,3)4)7-8-17-10-12-5-6-13(19)14(20)9-12/h5-6,9,11,17,19-20H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyLPVLVNRNBOBVNV-UHFFFAOYSA-N
XLogP2.49
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate (CID 102809695) is tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate is CC(CCNCc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is LPVLVNRNBOBVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-11(18-15(21)22-16(2,3)4)7-8-17-10-12-5-6-13(19)14(20)9-12/h5-6,9,11,17,19-20H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 102809695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).