tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate

C14H21BrN2O3 — CID 103778467

IUPACtert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(O)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-7-6-16-9-10-4-5-12(18)11(15)8-10/h4-5,8,16,18H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyPVSLSUYRFXPGHS-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate (PubChem CID 103778467) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
PubChem CID103778467
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nametert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(O)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-7-6-16-9-10-4-5-12(18)11(15)8-10/h4-5,8,16,18H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyPVSLSUYRFXPGHS-UHFFFAOYSA-N
XLogP2.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
CID 107243963
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
CID 122457865
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate (CID 103778467) is tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccc(O)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate?
The InChIKey is PVSLSUYRFXPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(19)17-7-6-16-9-10-4-5-12(18)11(15)8-10/h4-5,8,16,18H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103778467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).