tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane

C17H27BrN2O3 — CID 162755732

IUPACtert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane
SMILESC=C(CCNC(=O)OC(C)(C)C)Nc1cc(Br)ccc1O.CC
InChIInChI=1S/C15H21BrN2O3.C2H6/c1-10(7-8-17-14(20)21-15(2,3)4)18-12-9-11(16)5-6-13(12)19;1-2/h5-6,9,18-19H,1,7-8H2,2-4H3,(H,17,20);1-2H3
InChIKeyIZKKTICMWLKBSR-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane

tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane (PubChem CID 162755732) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane
PubChem CID162755732
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Nametert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane
SMILESC=C(CCNC(=O)OC(C)(C)C)Nc1cc(Br)ccc1O.CC
InChIInChI=1S/C15H21BrN2O3.C2H6/c1-10(7-8-17-14(20)21-15(2,3)4)18-12-9-11(16)5-6-13(12)19;1-2/h5-6,9,18-19H,1,7-8H2,2-4H3,(H,17,20);1-2H3
InChIKeyIZKKTICMWLKBSR-UHFFFAOYSA-N
XLogP5.02
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-(3-acetamidobut-3-enyl)carbamate
CID 139316094
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane (CID 162755732) is tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane is C=C(CCNC(=O)OC(C)(C)C)Nc1cc(Br)ccc1O.CC.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane?
The InChIKey is IZKKTICMWLKBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3.C2H6/c1-10(7-8-17-14(20)21-15(2,3)4)18-12-9-11(16)5-6-13(12)19;1-2/h5-6,9,18-19H,1,7-8H2,2-4H3,(H,17,20);1-2H3.
What are the key properties of tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane?
tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane has a molecular weight of 387.32 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane is sourced from PubChem (CID 162755732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).