(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine

C9H12BrNS — CID 107898810

IUPAC(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNS/c1-2-3-6-11-7-8-4-5-9(10)12-8/h2-5,11H,6-7H2,1H3/b3-2+
InChIKeyWGRFBFYZZOXRDS-NSCUHMNNSA-N
MW246.17 g/mol
LogP3.18
Rot. Bonds4

About (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine

(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine (PubChem CID 107898810) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
PubChem CID107898810
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNS/c1-2-3-6-11-7-8-4-5-9(10)12-8/h2-5,11H,6-7H2,1H3/b3-2+
InChIKeyWGRFBFYZZOXRDS-NSCUHMNNSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
CID 103527779
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
N-[(5-bromothiophen-2-yl)methyl]-1-(5-ethylfuran-2-yl)methanamine
CID 62347257
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771
4-[[(5-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60744040
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine (CID 107898810) is (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine is C/C=C/CNCc1ccc(Br)s1.
What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?
The InChIKey is WGRFBFYZZOXRDS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-2-3-6-11-7-8-4-5-9(10)12-8/h2-5,11H,6-7H2,1H3/b3-2+.
What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine?
(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine has a molecular weight of 246.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 107898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).