6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile

C14H18BrN3O — CID 56990404

IUPAC6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile
SMILESN#CCCCC=C(NOCCN)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2
InChIKeyLGZZGMGVOAASTB-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.96
Rot. Bonds8

About 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile

6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile (PubChem CID 56990404) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile.

Molecular Properties

Compound Name6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile
PubChem CID56990404
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile
SMILESN#CCCCC=C(NOCCN)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2
InChIKeyLGZZGMGVOAASTB-UHFFFAOYSA-N
XLogP2.96
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91287687
(S)-N-(1-(4-bromophenyl)ethyl)-O-ethylhydroxylamine
CID 163358813
1-(4-bromophenyl)-N-methoxyethenamine
CID 56995875
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 57286034
1-(4-bromophenyl)-N-propan-2-yloxymethanamine
CID 58262331
1-(4-bromophenyl)-N-methoxyethanamine
CID 78955871
1-(4-bromophenyl)-N-(2-methylpropoxy)methanamine
CID 82710849
N-(2-aminoethoxy)-1-(4-bromophenyl)-5-methoxypent-1-en-1-amine
CID 90749378
5-(Azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90765491
N-(2-aminoethoxy)-4-bromo-5-methoxy-1-phenylpent-1-en-1-amine
CID 90854441
3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90891793
N-(2-aminoethoxy)-1-(4-bromophenyl)-5-(2-methoxyethoxy)pent-1-en-1-amine
CID 91063356

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile?
The IUPAC name of 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile (CID 56990404) is 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile.
What is the SMILES notation for 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile?
The canonical SMILES for 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile is N#CCCCC=C(NOCCN)c1ccc(Br)cc1.
What is the InChIKey of 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile?
The InChIKey is LGZZGMGVOAASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-13-7-5-12(6-8-13)14(18-19-11-10-17)4-2-1-3-9-16/h4-8,18H,1-3,10-11,17H2.
What are the key properties of 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile?
6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile has a molecular weight of 324.22 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile is sourced from PubChem (CID 56990404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).