N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine

C15H16N2O3S — CID 60888644

IUPACN-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCc2ccsc2)c(CNC2CC2)c1
InChIInChI=1S/C15H16N2O3S/c18-17(19)14-3-4-15(20-9-11-5-6-21-10-11)12(7-14)8-16-13-1-2-13/h3-7,10,13,16H,1-2,8-9H2
InChIKeyXWMRJNXIGYNTMD-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.49
Rot. Bonds7

About N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine

N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 60888644) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
PubChem CID60888644
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCc2ccsc2)c(CNC2CC2)c1
InChIInChI=1S/C15H16N2O3S/c18-17(19)14-3-4-15(20-9-11-5-6-21-10-11)12(7-14)8-16-13-1-2-13/h3-7,10,13,16H,1-2,8-9H2
InChIKeyXWMRJNXIGYNTMD-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60881620
N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 43472781
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474040
1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60889197
N-[[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 115961576

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine (CID 60888644) is N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(OCc2ccsc2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is XWMRJNXIGYNTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-17(19)14-3-4-15(20-9-11-5-6-21-10-11)12(7-14)8-16-13-1-2-13/h3-7,10,13,16H,1-2,8-9H2.
What are the key properties of N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 304.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60888644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).