N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine

C18H17NOS — CID 43781925

IUPACN-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine
SMILESC=CCOc1ccccc1CNc1ccc2sccc2c1
InChIInChI=1S/C18H17NOS/c1-2-10-20-17-6-4-3-5-15(17)13-19-16-7-8-18-14(12-16)9-11-21-18/h2-9,11-12,19H,1,10,13H2
InChIKeyXXEZIBFSUZMSAS-UHFFFAOYSA-N
MW295.41 g/mol
LogP5.08
Rot. Bonds6

About N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine

N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine (PubChem CID 43781925) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine
PubChem CID43781925
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC NameN-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine
SMILESC=CCOc1ccccc1CNc1ccc2sccc2c1
InChIInChI=1S/C18H17NOS/c1-2-10-20-17-6-4-3-5-15(17)13-19-16-7-8-18-14(12-16)9-11-21-18/h2-9,11-12,19H,1,10,13H2
InChIKeyXXEZIBFSUZMSAS-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43687708
4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 114838877
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068
N-[(2-methoxy-5-methylphenyl)methyl]-1-benzothiophen-5-amine
CID 43687874
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
N-[(5-fluoro-2-methylphenyl)methyl]-1-benzothiophen-5-amine
CID 105371129
N-[(2-bromo-5-fluorophenyl)methyl]-1-benzothiophen-5-amine
CID 65473524
2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763
N-[(1-methylindol-3-yl)methyl]-1-benzothiophen-5-amine
CID 107235018

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine (CID 43781925) is N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine is C=CCOc1ccccc1CNc1ccc2sccc2c1.
What is the InChIKey of N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine?
The InChIKey is XXEZIBFSUZMSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-2-10-20-17-6-4-3-5-15(17)13-19-16-7-8-18-14(12-16)9-11-21-18/h2-9,11-12,19H,1,10,13H2.
What are the key properties of N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine?
N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine has a molecular weight of 295.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43781925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).