N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine

C17H17BrN2S — CID 81228406

IUPACN-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cccc2cccnc12
InChIInChI=1S/C17H17BrN2S/c1-2-8-19-17(15-10-13(18)11-21-15)14-7-3-5-12-6-4-9-20-16(12)14/h3-7,9-11,17,19H,2,8H2,1H3
InChIKeyDFEYFPRGQVYKQL-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.15
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine

N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine (PubChem CID 81228406) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
PubChem CID81228406
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC NameN-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cccc2cccnc12
InChIInChI=1S/C17H17BrN2S/c1-2-8-19-17(15-10-13(18)11-21-15)14-7-3-5-12-6-4-9-20-16(12)14/h3-7,9-11,17,19H,2,8H2,1H3
InChIKeyDFEYFPRGQVYKQL-UHFFFAOYSA-N
XLogP5.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine (CID 81228406) is N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1cccc2cccnc12.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine?
The InChIKey is DFEYFPRGQVYKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-2-8-19-17(15-10-13(18)11-21-15)14-7-3-5-12-6-4-9-20-16(12)14/h3-7,9-11,17,19H,2,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine has a molecular weight of 361.31 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine is sourced from PubChem (CID 81228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).