N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine

C18H23NOS — CID 80721945

IUPACN-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
SMILESC=CCc1ccccc1OCc1cc(CNCC)sc1C
InChIInChI=1S/C18H23NOS/c1-4-8-15-9-6-7-10-18(15)20-13-16-11-17(12-19-5-2)21-14(16)3/h4,6-7,9-11,19H,1,5,8,12-13H2,2-3H3
InChIKeyREYOCPXBVNDTFR-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.47
Rot. Bonds8

About N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 80721945) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
PubChem CID80721945
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC NameN-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
SMILESC=CCc1ccccc1OCc1cc(CNCC)sc1C
InChIInChI=1S/C18H23NOS/c1-4-8-15-9-6-7-10-18(15)20-13-16-11-17(12-19-5-2)21-14(16)3/h4,6-7,9-11,19H,1,5,8,12-13H2,2-3H3
InChIKeyREYOCPXBVNDTFR-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.47
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-[[4-[(2-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 80729822
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 116690376
N-[[6-[(2-prop-2-enylphenoxy)methyl]-2-pyridinyl]methyl]ethanamine
CID 106908299
N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 80728494
N-methyl-1-[2-[(2-prop-2-enylphenoxy)methyl]phenyl]methanamine
CID 62523589
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[[5-methyl-4-(propan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80728940
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
5-[(2-methoxyphenyl)methoxy]-6-prop-2-enyl-1,3-benzodioxole
CID 139494892
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80734057

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine (CID 80721945) is N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine is C=CCc1ccccc1OCc1cc(CNCC)sc1C.
What is the InChIKey of N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is REYOCPXBVNDTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-4-8-15-9-6-7-10-18(15)20-13-16-11-17(12-19-5-2)21-14(16)3/h4,6-7,9-11,19H,1,5,8,12-13H2,2-3H3.
What are the key properties of N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 301.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80721945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).