[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine

C13H13BrN2O4S — CID 60887237

IUPAC[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O4S/c1-19-11-4-8(6-15)10(16(17)18)5-12(11)20-7-9-2-3-13(14)21-9/h2-5H,6-7,15H2,1H3
InChIKeyKGONALQUVYANNX-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.47
Rot. Bonds6

About [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine

[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine (PubChem CID 60887237) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
PubChem CID60887237
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O4S/c1-19-11-4-8(6-15)10(16(17)18)5-12(11)20-7-9-2-3-13(14)21-9/h2-5H,6-7,15H2,1H3
InChIKeyKGONALQUVYANNX-UHFFFAOYSA-N
XLogP3.47
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
CID 63691873
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 33171938
3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
CID 24701994
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
2-bromo-5-[(3-methyl-2-nitrophenoxy)methyl]thiophene
CID 54942329

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine (CID 60887237) is [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine is COc1cc(CN)c([N+](=O)[O-])cc1OCc1ccc(Br)s1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine?
The InChIKey is KGONALQUVYANNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-19-11-4-8(6-15)10(16(17)18)5-12(11)20-7-9-2-3-13(14)21-9/h2-5H,6-7,15H2,1H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine?
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine has a molecular weight of 373.23 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine is sourced from PubChem (CID 60887237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).