(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine

C17H14BrNS — CID 107961381

IUPAC(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine
SMILESNC(c1csc(Br)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H14BrNS/c18-15-8-12(9-20-15)17(19)14-7-6-11-5-4-10-2-1-3-13(14)16(10)11/h1-3,6-9,17H,4-5,19H2
InChIKeyZYHLBWBYVUVSPT-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.81
Rot. Bonds2

About (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine

(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine (PubChem CID 107961381) has the molecular formula C17H14BrNS and a molecular weight of 344.28 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine
PubChem CID107961381
Molecular FormulaC17H14BrNS
Molecular Weight344.28 g/mol
Exact Mass343.00
IUPAC Name(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine
SMILESNC(c1csc(Br)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H14BrNS/c18-15-8-12(9-20-15)17(19)14-7-6-11-5-4-10-2-1-3-13(14)16(10)11/h1-3,6-9,17H,4-5,19H2
InChIKeyZYHLBWBYVUVSPT-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine?
The IUPAC name of (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine (CID 107961381) is (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine.
What is the SMILES notation for (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine?
The canonical SMILES for (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine is NC(c1csc(Br)c1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine?
The InChIKey is ZYHLBWBYVUVSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS/c18-15-8-12(9-20-15)17(19)14-7-6-11-5-4-10-2-1-3-13(14)16(10)11/h1-3,6-9,17H,4-5,19H2.
What are the key properties of (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine?
(5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine has a molecular weight of 344.28 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-(1,2-dihydroacenaphthylen-5-yl)methanamine is sourced from PubChem (CID 107961381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).