[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine

C13H13Cl2NOS — CID 80734356

IUPAC[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3
InChIKeyOVTQRAYQXMMDEG-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.40
Rot. Bonds4

About [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine

[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine (PubChem CID 80734356) has the molecular formula C13H13Cl2NOS and a molecular weight of 302.23 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
PubChem CID80734356
Molecular FormulaC13H13Cl2NOS
Molecular Weight302.23 g/mol
Exact Mass301.01
IUPAC Name[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3
InChIKeyOVTQRAYQXMMDEG-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 82727142
[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729482
[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine
CID 80723273
[5-methyl-4-[(4-methylsulfanylphenoxy)methyl]thiophen-2-yl]methanamine
CID 80733329
[4-[(2,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80728704
[4-[(3-ethylphenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729897
[4-[(2-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729570
[4-[(2,6-dimethoxyphenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80728963
[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methanamine
CID 62485761
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
[3-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]methanamine
CID 55077923

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The IUPAC name of [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine (CID 80734356) is [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The canonical SMILES for [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine is Cc1sc(CN)cc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The InChIKey is OVTQRAYQXMMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3.
What are the key properties of [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine has a molecular weight of 302.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 80734356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).