6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H20BrNS — CID 63403773

IUPAC6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1c2ccccc2CCCC1Cc1cc(Br)cs1
InChIInChI=1S/C17H20BrNS/c1-19-17-13(9-15-10-14(18)11-20-15)7-4-6-12-5-2-3-8-16(12)17/h2-3,5,8,10-11,13,17,19H,4,6-7,9H2,1H3
InChIKeyMYPNKYMMNPRLFX-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.97
Rot. Bonds3

About 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63403773) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63403773
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1c2ccccc2CCCC1Cc1cc(Br)cs1
InChIInChI=1S/C17H20BrNS/c1-19-17-13(9-15-10-14(18)11-20-15)7-4-6-12-5-2-3-8-16(12)17/h2-3,5,8,10-11,13,17,19H,4,6-7,9H2,1H3
InChIKeyMYPNKYMMNPRLFX-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63399921
N-methyl-6-[2-(oxolan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65162668
N-methyl-2-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 112641299
2-[(3,5-dimethylphenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63399923
2-[(2-chlorophenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63400274
N-methyl-6-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63191536
N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106727212
3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
N-methyl-2-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107044649
2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103038628
1-(5-bromothiophen-3-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107194
N-[(4-bromothiophen-2-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79248439

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63403773) is 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CNC1c2ccccc2CCCC1Cc1cc(Br)cs1.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is MYPNKYMMNPRLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-19-17-13(9-15-10-14(18)11-20-15)7-4-6-12-5-2-3-8-16(12)17/h2-3,5,8,10-11,13,17,19H,4,6-7,9H2,1H3.
What are the key properties of 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 350.33 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63403773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).