3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine

C14H11BrN2O3S — CID 65431872

IUPAC3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H11BrN2O3S/c15-10-3-6-14(13(8-10)17(18)19)20-9-12-5-4-11(21-12)2-1-7-16/h3-6,8H,7,9,16H2
InChIKeyJBPATJGDJXLLSQ-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.31
Rot. Bonds4

About 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 65431872) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID65431872
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H11BrN2O3S/c15-10-3-6-14(13(8-10)17(18)19)20-9-12-5-4-11(21-12)2-1-7-16/h3-6,8H,7,9,16H2
InChIKeyJBPATJGDJXLLSQ-UHFFFAOYSA-N
XLogP3.31
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 81496197
3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62368707
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 63991790
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 65431872) is 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(COc2ccc(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is JBPATJGDJXLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-10-3-6-14(13(8-10)17(18)19)20-9-12-5-4-11(21-12)2-1-7-16/h3-6,8H,7,9,16H2.
What are the key properties of 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 367.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 65431872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).