1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine

C18H18BrNS — CID 81132063

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
SMILESCC(C)(c1ccccc1)C(N)c1csc2c(Br)cccc12
InChIInChI=1S/C18H18BrNS/c1-18(2,12-7-4-3-5-8-12)17(20)14-11-21-16-13(14)9-6-10-15(16)19/h3-11,17H,20H2,1-2H3
InChIKeyCWNUPWQACVPTFP-UHFFFAOYSA-N
MW360.32 g/mol
LogP5.64
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine (PubChem CID 81132063) has the molecular formula C18H18BrNS and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
PubChem CID81132063
Molecular FormulaC18H18BrNS
Molecular Weight360.32 g/mol
Exact Mass359.03
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
SMILESCC(C)(c1ccccc1)C(N)c1csc2c(Br)cccc12
InChIInChI=1S/C18H18BrNS/c1-18(2,12-7-4-3-5-8-12)17(20)14-11-21-16-13(14)9-6-10-15(16)19/h3-11,17H,20H2,1-2H3
InChIKeyCWNUPWQACVPTFP-UHFFFAOYSA-N
XLogP5.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine (CID 81132063) is 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine is CC(C)(c1ccccc1)C(N)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine?
The InChIKey is CWNUPWQACVPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNS/c1-18(2,12-7-4-3-5-8-12)17(20)14-11-21-16-13(14)9-6-10-15(16)19/h3-11,17H,20H2,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine has a molecular weight of 360.32 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine is sourced from PubChem (CID 81132063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).