5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine

C16H18BrNS — CID 63407551

IUPAC5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESNC1(Cc2cc(Br)cs2)CCCCc2ccccc21
InChIInChI=1S/C16H18BrNS/c17-13-9-14(19-11-13)10-16(18)8-4-3-6-12-5-1-2-7-15(12)16/h1-2,5,7,9,11H,3-4,6,8,10,18H2
InChIKeyZEUFIZQSPGBILZ-UHFFFAOYSA-N
MW336.30 g/mol
LogP4.63
Rot. Bonds2

About 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine

5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 63407551) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID63407551
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESNC1(Cc2cc(Br)cs2)CCCCc2ccccc21
InChIInChI=1S/C16H18BrNS/c17-13-9-14(19-11-13)10-16(18)8-4-3-6-12-5-1-2-7-15(12)16/h1-2,5,7,9,11H,3-4,6,8,10,18H2
InChIKeyZEUFIZQSPGBILZ-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 63407551) is 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine is NC1(Cc2cc(Br)cs2)CCCCc2ccccc21.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is ZEUFIZQSPGBILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c17-13-9-14(19-11-13)10-16(18)8-4-3-6-12-5-1-2-7-15(12)16/h1-2,5,7,9,11H,3-4,6,8,10,18H2.
What are the key properties of 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 336.30 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 63407551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).