1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine

C16H18ClNOS — CID 43432624

IUPAC1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H18ClNOS/c1-3-10-19-14-7-5-4-6-13(14)11-18-12(2)15-8-9-16(17)20-15/h3-9,12,18H,1,10-11H2,2H3
InChIKeyJAHQFFZPBQEDIU-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.82
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 43432624) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID43432624
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H18ClNOS/c1-3-10-19-14-7-5-4-6-13(14)11-18-12(2)15-8-9-16(17)20-15/h3-9,12,18H,1,10-11H2,2H3
InChIKeyJAHQFFZPBQEDIU-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.82
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

1-(5-chlorothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43427109
(1R)-1-phenyl-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 8004461
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine
CID 54954351
1-(5-chlorothiophen-2-yl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 43432651
(1S)-1-(3-methylphenyl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 81369954
1-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 43220851
1-N,1-N-dimethyl-2-N-[(2-prop-2-enoxyphenyl)methyl]propane-1,2-diamine
CID 82946208
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]benzamide
CID 61469258
1-(5-chlorothiophen-2-yl)-N-(quinolin-4-ylmethyl)ethanamine
CID 63850550
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54950815
4-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]butan-2-amine
CID 64604622

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (CID 43432624) is 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccccc1CNC(C)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is JAHQFFZPBQEDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-3-10-19-14-7-5-4-6-13(14)11-18-12(2)15-8-9-16(17)20-15/h3-9,12,18H,1,10-11H2,2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 307.85 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 43432624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).