4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine

C24H30BrNO3S — CID 22314203

IUPAC4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine
SMILESCOCCN(CCCCOc1ccc2c(-c3ccc(Br)cc3)csc2c1)CCOC
InChIInChI=1S/C24H30BrNO3S/c1-27-15-12-26(13-16-28-2)11-3-4-14-29-21-9-10-22-23(18-30-24(22)17-21)19-5-7-20(25)8-6-19/h5-10,17-18H,3-4,11-16H2,1-2H3
InChIKeySYHMVCIBGUACMV-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.08
Rot. Bonds13

About 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine

4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine (PubChem CID 22314203) has the molecular formula C24H30BrNO3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine
PubChem CID22314203
Molecular FormulaC24H30BrNO3S
Molecular Weight492.48 g/mol
Exact Mass491.11
IUPAC Name4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine
SMILESCOCCN(CCCCOc1ccc2c(-c3ccc(Br)cc3)csc2c1)CCOC
InChIInChI=1S/C24H30BrNO3S/c1-27-15-12-26(13-16-28-2)11-3-4-14-29-21-9-10-22-23(18-30-24(22)17-21)19-5-7-20(25)8-6-19/h5-10,17-18H,3-4,11-16H2,1-2H3
InChIKeySYHMVCIBGUACMV-UHFFFAOYSA-N
XLogP6.08
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-6-methoxy-1-benzothiophene
CID 15422641
N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009621
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
CID 10226776
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
3-(4-tert-butylphenoxy)-N,N-bis(2-methoxyethyl)propan-1-amine
CID 5262127
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
N-[2-(4-bromophenoxy)ethyl]-3-methoxy-N-methylpropan-1-amine
CID 60970554
N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
CID 162394350
2-[2-(4-bromophenoxy)ethoxy]-N,N-diethylethanamine
CID 2246319
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine (CID 22314203) is 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine is COCCN(CCCCOc1ccc2c(-c3ccc(Br)cc3)csc2c1)CCOC.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine?
The InChIKey is SYHMVCIBGUACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO3S/c1-27-15-12-26(13-16-28-2)11-3-4-14-29-21-9-10-22-23(18-30-24(22)17-21)19-5-7-20(25)8-6-19/h5-10,17-18H,3-4,11-16H2,1-2H3.
What are the key properties of 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine?
4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine has a molecular weight of 492.48 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1-benzothiophen-6-yl]oxy]-N,N-bis(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 22314203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).