N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine

C11H18BrNO2S — CID 28834395

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-14-5-6-15-4-2-3-13-8-11-7-10(12)9-16-11/h7,9,13H,2-6,8H2,1H3
InChIKeyICLLJTBDADGAPE-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.65
Rot. Bonds9

About N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine

N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 28834395) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
PubChem CID28834395
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-14-5-6-15-4-2-3-13-8-11-7-10(12)9-16-11/h7,9,13H,2-6,8H2,1H3
InChIKeyICLLJTBDADGAPE-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
2-[(4-bromothiophen-2-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 60691989
5-bromo-N-[(4-bromothiophen-2-yl)methyl]pentan-1-amine
CID 107320315
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-2-methylpropan-1-amine
CID 104560835
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
3-(2-methoxyethoxy)-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 62999936
5-[(3-butoxypropylamino)methyl]thiophene-3-carboxamide
CID 115735466

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine (CID 28834395) is N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine is COCCOCCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is ICLLJTBDADGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-14-5-6-15-4-2-3-13-8-11-7-10(12)9-16-11/h7,9,13H,2-6,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 308.24 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 28834395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).