N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

C16H18ClNOS — CID 80729821

IUPACN-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNOS/c1-11-12(7-16(20-11)9-18-14-5-6-14)10-19-15-4-2-3-13(17)8-15/h2-4,7-8,14,18H,5-6,9-10H2,1H3
InChIKeyQRNMKMZMZSDFBS-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80729821) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID80729821
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC NameN-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNOS/c1-11-12(7-16(20-11)9-18-14-5-6-14)10-19-15-4-2-3-13(17)8-15/h2-4,7-8,14,18H,5-6,9-10H2,1H3
InChIKeyQRNMKMZMZSDFBS-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729191
N-[[4-[(4-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80722854
N-[[4-[(3-fluoro-4-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107170865
[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729482
N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82423081
N-[[4-[(2-fluoro-3-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107661295
N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720787
N-[[3-[(3-chlorophenoxy)methyl]furan-2-yl]methyl]cyclopropanamine
CID 62459727
N-[[3-[(3-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62460631
N-[[4-[(2,4-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720128
N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80723282
N-[[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 103046371

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 80729821) is N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COc1cccc(Cl)c1.
What is the InChIKey of N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is QRNMKMZMZSDFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-11-12(7-16(20-11)9-18-14-5-6-14)10-19-15-4-2-3-13(17)8-15/h2-4,7-8,14,18H,5-6,9-10H2,1H3.
What are the key properties of N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 307.85 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80729821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).