(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine

C18H17NS — CID 24971884

IUPAC(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine
SMILESC(=C/c1ccccc1)\CNCc1cccc2sccc12
InChIInChI=1S/C18H17NS/c1-2-6-15(7-3-1)8-5-12-19-14-16-9-4-10-18-17(16)11-13-20-18/h1-11,13,19H,12,14H2/b8-5+
InChIKeyRRWVKKMJITYXEA-VMPITWQZSA-N
MW279.41 g/mol
LogP4.70
Rot. Bonds5

About (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine

(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine (PubChem CID 24971884) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine
PubChem CID24971884
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine
SMILESC(=C/c1ccccc1)\CNCc1cccc2sccc12
InChIInChI=1S/C18H17NS/c1-2-6-15(7-3-1)8-5-12-19-14-16-9-4-10-18-17(16)11-13-20-18/h1-11,13,19H,12,14H2/b8-5+
InChIKeyRRWVKKMJITYXEA-VMPITWQZSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.70
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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Related Compounds

N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylprop-2-en-1-amine
CID 76940344
2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
CID 70598852
(E)-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17206556
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-phenylprop-2-en-1-amine
CID 76940192
1-[2-(3-phenylprop-2-enylamino)ethylamino]propan-2-ol
CID 4720329
N-[(4-methylphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 4723953
N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine
CID 76940417
N-(3-phenylprop-2-enyl)-1-benzothiophen-5-amine
CID 77070203
(E)-N-(1,2-oxazol-3-ylmethyl)-3-phenylprop-2-en-1-amine
CID 79496015
(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 17292720
N-(furan-2-ylmethyl)-3-phenylprop-2-en-1-amine
CID 5166148
(E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17292721

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine (CID 24971884) is (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine is C(=C/c1ccccc1)\CNCc1cccc2sccc12.
What is the InChIKey of (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine?
The InChIKey is RRWVKKMJITYXEA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17NS/c1-2-6-15(7-3-1)8-5-12-19-14-16-9-4-10-18-17(16)11-13-20-18/h1-11,13,19H,12,14H2/b8-5+.
What are the key properties of (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine?
(E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine has a molecular weight of 279.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzothiophen-4-ylmethyl)-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 24971884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).