1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine

C16H28BrNOS — CID 63461387

IUPAC1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
SMILESCCCCCCCCOC(c1ccc(Br)s1)C(N)CC
InChIInChI=1S/C16H28BrNOS/c1-3-5-6-7-8-9-12-19-16(13(18)4-2)14-10-11-15(17)20-14/h10-11,13,16H,3-9,12,18H2,1-2H3
InChIKeyOKMBDEWIBLRUBW-UHFFFAOYSA-N
MW362.38 g/mol
LogP5.67
Rot. Bonds11

About 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine

1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine (PubChem CID 63461387) has the molecular formula C16H28BrNOS and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
PubChem CID63461387
Molecular FormulaC16H28BrNOS
Molecular Weight362.38 g/mol
Exact Mass361.11
IUPAC Name1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
SMILESCCCCCCCCOC(c1ccc(Br)s1)C(N)CC
InChIInChI=1S/C16H28BrNOS/c1-3-5-6-7-8-9-12-19-16(13(18)4-2)14-10-11-15(17)20-14/h10-11,13,16H,3-9,12,18H2,1-2H3
InChIKeyOKMBDEWIBLRUBW-UHFFFAOYSA-N
XLogP5.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 55.67
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

1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82788546
1-hexoxy-1-thiophen-2-ylbutan-2-amine
CID 55021024
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
1-(5-bromothiophen-2-yl)-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-amine
CID 66276064
1-(5-bromothiophen-2-yl)-1-(4-propylphenoxy)butan-2-amine
CID 63461783
1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
CID 63461575
1-(4-bromo-2-methylphenoxy)-1-(5-bromothiophen-2-yl)butan-2-amine
CID 63461975
2-bromo-5-(1-bromoheptyl)thiophene
CID 114753618
2-bromo-5-dodecoxythiophene
CID 151403280
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
CID 63460438
1-(4-bromophenyl)-1-heptoxypropan-2-amine
CID 63460089
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine (CID 63461387) is 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine is CCCCCCCCOC(c1ccc(Br)s1)C(N)CC.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine?
The InChIKey is OKMBDEWIBLRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNOS/c1-3-5-6-7-8-9-12-19-16(13(18)4-2)14-10-11-15(17)20-14/h10-11,13,16H,3-9,12,18H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine?
1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine has a molecular weight of 362.38 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine is sourced from PubChem (CID 63461387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).