N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H15BrN2S — CID 79508669

IUPACN-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESBrc1ccc(CNC2=NCCCCC2)s1
InChIInChI=1S/C11H15BrN2S/c12-10-6-5-9(15-10)8-14-11-4-2-1-3-7-13-11/h5-6H,1-4,7-8H2,(H,13,14)
InChIKeyFWPJVSYUACRKAJ-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.57
Rot. Bonds2

About N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508669) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508669
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESBrc1ccc(CNC2=NCCCCC2)s1
InChIInChI=1S/C11H15BrN2S/c12-10-6-5-9(15-10)8-14-11-4-2-1-3-7-13-11/h5-6H,1-4,7-8H2,(H,13,14)
InChIKeyFWPJVSYUACRKAJ-UHFFFAOYSA-N
XLogP3.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 113390813
N-[(5-bromothiophen-2-yl)methyl]cyclododecanamine
CID 63452326
N-[(5-bromothiophen-2-yl)methyl]piperidin-1-amine
CID 83007755
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119292901
N-[(5-bromothiophen-2-yl)methyl]-1,2-oxazol-3-amine
CID 130611411
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691850
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 81173121
N-[(5-bromothiophen-2-yl)methyl]cyclohexanecarboxamide
CID 32775478
N-[(5-bromothiophen-2-yl)methyl]pyrimidin-4-amine
CID 61253580
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
N-[(5-bromothiophen-2-yl)methyl]-1-(chloromethyl)cyclohexan-1-amine
CID 65024610

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508669) is N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Brc1ccc(CNC2=NCCCCC2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is FWPJVSYUACRKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-10-6-5-9(15-10)8-14-11-4-2-1-3-7-13-11/h5-6H,1-4,7-8H2,(H,13,14).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 287.23 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).