4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine

C13H22BrNOS — CID 80537070

IUPAC4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
SMILESCOCCNCC(C)(C)CCc1sccc1Br
InChIInChI=1S/C13H22BrNOS/c1-13(2,10-15-7-8-16-3)6-4-12-11(14)5-9-17-12/h5,9,15H,4,6-8,10H2,1-3H3
InChIKeyMPEPOYQTLRYCFG-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.71
Rot. Bonds8

About 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine

4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine (PubChem CID 80537070) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
PubChem CID80537070
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
SMILESCOCCNCC(C)(C)CCc1sccc1Br
InChIInChI=1S/C13H22BrNOS/c1-13(2,10-15-7-8-16-3)6-4-12-11(14)5-9-17-12/h5,9,15H,4,6-8,10H2,1-3H3
InChIKeyMPEPOYQTLRYCFG-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 55111248
2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83150001
3-(3-bromothiophen-2-yl)-2-cyclopropyl-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159994
5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 80537110
4-methoxy-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62724351
N-(2-methoxyethyl)-2,2-dimethyl-4-naphthalen-1-ylbutan-1-amine
CID 65306366
N-[(3-bromothiophen-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104756410
4-ethoxy-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62725159
4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 65309053
4-(3-bromothiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 81022935
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683
3-(3-bromothiophen-2-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62725350

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine (CID 80537070) is 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine is COCCNCC(C)(C)CCc1sccc1Br.
What is the InChIKey of 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The InChIKey is MPEPOYQTLRYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-13(2,10-15-7-8-16-3)6-4-12-11(14)5-9-17-12/h5,9,15H,4,6-8,10H2,1-3H3.
What are the key properties of 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine has a molecular weight of 320.30 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 80537070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).