N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

C17H20ClNOS — CID 80720787

IUPACN-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCc1ccccc1Cl
InChIInChI=1S/C17H20ClNOS/c1-12-14(8-16(21-12)9-19-15-6-7-15)11-20-10-13-4-2-3-5-17(13)18/h2-5,8,15,19H,6-7,9-11H2,1H3
InChIKeyHWDNRTQROKIBTG-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.68
Rot. Bonds7

About N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80720787) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID80720787
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC NameN-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COCc1ccccc1Cl
InChIInChI=1S/C17H20ClNOS/c1-12-14(8-16(21-12)9-19-15-6-7-15)11-20-10-13-4-2-3-5-17(13)18/h2-5,8,15,19H,6-7,9-11H2,1H3
InChIKeyHWDNRTQROKIBTG-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729821
N-[[5-methyl-4-(octoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80719995
N-[[4-[2-[cyclopropyl(methyl)amino]ethoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 102741003
N-[[5-methyl-4-(4-methylpentoxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80728948
N-[[4-(but-3-enoxymethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729694
N-[[4-[(4-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80722854
N-[[4-[(3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729191
N-[[4-[(2-fluoro-3-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107661295
N-[[5-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]thiophen-2-yl]methyl]cyclopropanamine
CID 80721416
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80734134
N-[[4-[(2,4-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720128
N-[[4-[(3-fluoro-4-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107170865

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 80720787) is N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is HWDNRTQROKIBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12-14(8-16(21-12)9-19-15-6-7-15)11-20-10-13-4-2-3-5-17(13)18/h2-5,8,15,19H,6-7,9-11H2,1H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 321.87 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80720787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).