(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine

C14H14BrNS — CID 164668155

IUPAC(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
SMILESBrc1ccc(/C=C/CNCc2ccccc2)s1
InChIInChI=1S/C14H14BrNS/c15-14-9-8-13(17-14)7-4-10-16-11-12-5-2-1-3-6-12/h1-9,16H,10-11H2/b7-4+
InChIKeyKAWDDTSDFRSVNP-QPJJXVBHSA-N
MW308.24 g/mol
LogP4.31
Rot. Bonds5

About (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine

(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine (PubChem CID 164668155) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
PubChem CID164668155
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
SMILESBrc1ccc(/C=C/CNCc2ccccc2)s1
InChIInChI=1S/C14H14BrNS/c15-14-9-8-13(17-14)7-4-10-16-11-12-5-2-1-3-6-12/h1-9,16H,10-11H2/b7-4+
InChIKeyKAWDDTSDFRSVNP-QPJJXVBHSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine (CID 164668155) is (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine is Brc1ccc(/C=C/CNCc2ccccc2)s1.
What is the InChIKey of (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine?
The InChIKey is KAWDDTSDFRSVNP-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14BrNS/c15-14-9-8-13(17-14)7-4-10-16-11-12-5-2-1-3-6-12/h1-9,16H,10-11H2/b7-4+.
What are the key properties of (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine?
(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine has a molecular weight of 308.24 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 164668155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).