N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine

C15H18N2O3S — CID 63775464

IUPACN-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCc1cccs1
InChIInChI=1S/C15H18N2O3S/c1-2-16-11-12-10-13(17(18)19)5-6-15(12)20-8-7-14-4-3-9-21-14/h3-6,9-10,16H,2,7-8,11H2,1H3
InChIKeyKHRQRMAFTONRAZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.39
Rot. Bonds8

About N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine

N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine (PubChem CID 63775464) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
PubChem CID63775464
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCCc1cccs1
InChIInChI=1S/C15H18N2O3S/c1-2-16-11-12-10-13(17(18)19)5-6-15(12)20-8-7-14-4-3-9-21-14/h3-6,9-10,16H,2,7-8,11H2,1H3
InChIKeyKHRQRMAFTONRAZ-UHFFFAOYSA-N
XLogP3.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.39
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-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine (CID 63775464) is N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine is CCNCc1cc([N+](=O)[O-])ccc1OCCc1cccs1.
What is the InChIKey of N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine?
The InChIKey is KHRQRMAFTONRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-16-11-12-10-13(17(18)19)5-6-15(12)20-8-7-14-4-3-9-21-14/h3-6,9-10,16H,2,7-8,11H2,1H3.
What are the key properties of N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine?
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine has a molecular weight of 306.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 63775464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).