N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine

C16H20BrNOS — CID 81142151

IUPACN-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc2c(Br)cccc12)C1CCOC1
InChIInChI=1S/C16H20BrNOS/c1-2-7-18-15(11-6-8-19-9-11)13-10-20-16-12(13)4-3-5-14(16)17/h3-5,10-11,15,18H,2,6-9H2,1H3
InChIKeyFCEOVPLSNHJJMI-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.74
Rot. Bonds5

About N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine

N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine (PubChem CID 81142151) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
PubChem CID81142151
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc2c(Br)cccc12)C1CCOC1
InChIInChI=1S/C16H20BrNOS/c1-2-7-18-15(11-6-8-19-9-11)13-10-20-16-12(13)4-3-5-14(16)17/h3-5,10-11,15,18H,2,6-9H2,1H3
InChIKeyFCEOVPLSNHJJMI-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 81141916
N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114032806
N-[oxolan-3-yl(pyridin-3-yl)methyl]propan-1-amine
CID 63565500
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855854
N-[oxan-3-yl(quinolin-4-yl)methyl]propan-1-amine
CID 107138702
N-[(2-ethylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107139020
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281
1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine
CID 81133126
N-[(3-cyclobutylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114603372

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine (CID 81142151) is N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine is CCCNC(c1csc2c(Br)cccc12)C1CCOC1.
What is the InChIKey of N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The InChIKey is FCEOVPLSNHJJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-2-7-18-15(11-6-8-19-9-11)13-10-20-16-12(13)4-3-5-14(16)17/h3-5,10-11,15,18H,2,6-9H2,1H3.
What are the key properties of N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine?
N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 81142151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).