1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane

C13H20BrNS — CID 65282791

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrNS/c1-13(2)6-3-8-15(9-7-13)10-11-4-5-12(14)16-11/h4-5H,3,6-10H2,1-2H3
InChIKeyBNSKWORAPPDIAA-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.52
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane

1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane (PubChem CID 65282791) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
PubChem CID65282791
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrNS/c1-13(2)6-3-8-15(9-7-13)10-11-4-5-12(14)16-11/h4-5H,3,6-10H2,1-2H3
InChIKeyBNSKWORAPPDIAA-UHFFFAOYSA-N
XLogP4.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpyrrolidine
CID 79037902
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103728565
3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65283041
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
5-[(5-bromothiophen-2-yl)methyl]-5-azaspiro[2.4]heptane
CID 131000912
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64869691
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126534
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151707
[5-[(4,4-dimethylazepan-1-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 65286962

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane (CID 65282791) is 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane is CC1(C)CCCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane?
The InChIKey is BNSKWORAPPDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-13(2)6-3-8-15(9-7-13)10-11-4-5-12(14)16-11/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane?
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane has a molecular weight of 302.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane is sourced from PubChem (CID 65282791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).