2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine

C10H13BrN2S — CID 131123705

IUPAC2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine
SMILESNC1C2CC1N(Cc1cc(Br)cs1)C2
InChIInChI=1S/C10H13BrN2S/c11-7-2-8(14-5-7)4-13-3-6-1-9(13)10(6)12/h2,5-6,9-10H,1,3-4,12H2
InChIKeyKSSHXNHCJOHKNX-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.04
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine

2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine (PubChem CID 131123705) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine
PubChem CID131123705
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine
SMILESNC1C2CC1N(Cc1cc(Br)cs1)C2
InChIInChI=1S/C10H13BrN2S/c11-7-2-8(14-5-7)4-13-3-6-1-9(13)10(6)12/h2,5-6,9-10H,1,3-4,12H2
InChIKeyKSSHXNHCJOHKNX-UHFFFAOYSA-N
XLogP2.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
2-[(3-methylthiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine
CID 130820043
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
(2S)-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine
CID 82705689
1-[(4-bromothiophen-2-yl)methyl]-4-methylpyrrolidin-3-ol
CID 130770047
(2R,6S)-4-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylmorpholine
CID 59332666
2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212520
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperidine
CID 130757002
[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]methanol
CID 131115045
9-[(4-bromothiophen-2-yl)methyl]-8-cyclopropyl-6,9-diazaspiro[4.5]decane
CID 64875648
1-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-2-propan-2-ylpiperazine
CID 64861648
2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine (CID 131123705) is 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine is NC1C2CC1N(Cc1cc(Br)cs1)C2.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine?
The InChIKey is KSSHXNHCJOHKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c11-7-2-8(14-5-7)4-13-3-6-1-9(13)10(6)12/h2,5-6,9-10H,1,3-4,12H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine?
2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine has a molecular weight of 273.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-2-azabicyclo[2.1.1]hexan-5-amine is sourced from PubChem (CID 131123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).