N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine

C17H17BrN2S — CID 116785277

IUPACN-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cccc3cc(Br)cnc23)s1
InChIInChI=1S/C17H17BrN2S/c1-11(2)19-10-14-6-7-16(21-14)15-5-3-4-12-8-13(18)9-20-17(12)15/h3-9,11,19H,10H2,1-2H3
InChIKeyUODSGSOWUYYVAM-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.22
Rot. Bonds4

About N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine

N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine (PubChem CID 116785277) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine
PubChem CID116785277
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC NameN-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cccc3cc(Br)cnc23)s1
InChIInChI=1S/C17H17BrN2S/c1-11(2)19-10-14-6-7-16(21-14)15-5-3-4-12-8-13(18)9-20-17(12)15/h3-9,11,19H,10H2,1-2H3
InChIKeyUODSGSOWUYYVAM-UHFFFAOYSA-N
XLogP5.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine (CID 116785277) is N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2cccc3cc(Br)cnc23)s1.
What is the InChIKey of N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is UODSGSOWUYYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-11(2)19-10-14-6-7-16(21-14)15-5-3-4-12-8-13(18)9-20-17(12)15/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine?
N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 361.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromoquinolin-8-yl)thiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 116785277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).