tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate

C15H24BrClN2O2 — CID 145269042

IUPACtert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate
SMILESC=C(Br)/C(Cl)=C\C(=C)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrClN2O2/c1-11(10-13(17)12(2)16)18(6)8-9-19(7)14(20)21-15(3,4)5/h10H,1-2,8-9H2,3-7H3/b13-10+
InChIKeyNMFGOKREOHNSKS-JLHYYAGUSA-N
MW379.73 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 145269042) has the molecular formula C15H24BrClN2O2 and a molecular weight of 379.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID145269042
Molecular FormulaC15H24BrClN2O2
Molecular Weight379.73 g/mol
Exact Mass378.07
IUPAC Nametert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate
SMILESC=C(Br)/C(Cl)=C\C(=C)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrClN2O2/c1-11(10-13(17)12(2)16)18(6)8-9-19(7)14(20)21-15(3,4)5/h10H,1-2,8-9H2,3-7H3/b13-10+
InChIKeyNMFGOKREOHNSKS-JLHYYAGUSA-N
XLogP4.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-methyl-N-pent-4-enylcarbamate
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N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142129032
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-(2-but-1-en-2-yloxyethyl)-N-methylcarbamate
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tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
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3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-(2-hydroxyiminoethyl)-N-methylcarbamate
CID 163398675
tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
CID 167955140
tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate (CID 145269042) is tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate is C=C(Br)/C(Cl)=C\C(=C)N(C)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is NMFGOKREOHNSKS-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H24BrClN2O2/c1-11(10-13(17)12(2)16)18(6)8-9-19(7)14(20)21-15(3,4)5/h10H,1-2,8-9H2,3-7H3/b13-10+.
What are the key properties of tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 379.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3E)-5-bromo-4-chlorohexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145269042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).