N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine

C14H16N2O3S — CID 86203088

IUPACN-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine
SMILESCN(CCCOc1cccc([N+](=O)[O-])c1)c1ccsc1
InChIInChI=1S/C14H16N2O3S/c1-15(13-6-9-20-11-13)7-3-8-19-14-5-2-4-12(10-14)16(17)18/h2,4-6,9-11H,3,7-8H2,1H3
InChIKeyHAWOPEOTQIURSR-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.56
Rot. Bonds7

About N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine

N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine (PubChem CID 86203088) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine
PubChem CID86203088
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine
SMILESCN(CCCOc1cccc([N+](=O)[O-])c1)c1ccsc1
InChIInChI=1S/C14H16N2O3S/c1-15(13-6-9-20-11-13)7-3-8-19-14-5-2-4-12(10-14)16(17)18/h2,4-6,9-11H,3,7-8H2,1H3
InChIKeyHAWOPEOTQIURSR-UHFFFAOYSA-N
XLogP3.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
1-nitro-3-octoxybenzene
CID 3442932
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
4-(3-nitrophenoxy)butan-2-one
CID 60693072
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
CID 60611207
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine?
The IUPAC name of N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine (CID 86203088) is N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine.
What is the SMILES notation for N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine?
The canonical SMILES for N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine is CN(CCCOc1cccc([N+](=O)[O-])c1)c1ccsc1.
What is the InChIKey of N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine?
The InChIKey is HAWOPEOTQIURSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-15(13-6-9-20-11-13)7-3-8-19-14-5-2-4-12(10-14)16(17)18/h2,4-6,9-11H,3,7-8H2,1H3.
What are the key properties of N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine?
N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine has a molecular weight of 292.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine is sourced from PubChem (CID 86203088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).