N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

C16H17Cl2NOS — CID 107969279

IUPACN-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(OC2CC2)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-2-19-15(13-9-14(17)21-16(13)18)10-4-3-5-12(8-10)20-11-6-7-11/h3-5,8-9,11,15,19H,2,6-7H2,1H3
InChIKeyXJDKBWXWYBAYAX-UHFFFAOYSA-N
MW342.29 g/mol
LogP5.30
Rot. Bonds6

About N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 107969279) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID107969279
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC NameN-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(OC2CC2)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-2-19-15(13-9-14(17)21-16(13)18)10-4-3-5-12(8-10)20-11-6-7-11/h3-5,8-9,11,15,19H,2,6-7H2,1H3
InChIKeyXJDKBWXWYBAYAX-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dichlorothiophen-3-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107968848
N-[(2,5-dichlorothiophen-3-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 43493094
N-[(3-cyclopropyloxyphenyl)-(2-iodophenyl)methyl]ethanamine
CID 105051816
N-[(3-bromophenyl)-(3-cyclopropyloxyphenyl)methyl]ethanamine
CID 114521545
N-[(3-cyclopropyloxyphenyl)-pyridin-4-ylmethyl]ethanamine
CID 114521537
N-[(5-bromo-4-methylthiophen-2-yl)-(3-cyclopropyloxyphenyl)methyl]ethanamine
CID 105051665
1-(4-cyclopropyloxyphenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107969270
N-[(3-cyclopropyloxyphenyl)-pyridazin-4-ylmethyl]ethanamine
CID 105188541
N-[(3-cyclopropyloxyphenyl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 105188592
(1R)-1-(3-cyclopentyloxyphenyl)-N-ethylethanamine
CID 93007530
N-[(2,5-dichlorothiophen-3-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 107960770
1-(3-cyclopropyloxyphenyl)-2-ethoxy-N-ethylethanamine
CID 114521821

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 107969279) is N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1cccc(OC2CC2)c1)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is XJDKBWXWYBAYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-2-19-15(13-9-14(17)21-16(13)18)10-4-3-5-12(8-10)20-11-6-7-11/h3-5,8-9,11,15,19H,2,6-7H2,1H3.
What are the key properties of N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 342.29 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyloxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107969279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).