N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine

C13H21BrN2S — CID 28833703

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-2-5-16-6-3-12(4-7-16)15-9-13-8-11(14)10-17-13/h8,10,12,15H,2-7,9H2,1H3
InChIKeyFRXYZHXQFDZGSK-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.47
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine

N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine (PubChem CID 28833703) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine
PubChem CID28833703
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-2-5-16-6-3-12(4-7-16)15-9-13-8-11(14)10-17-13/h8,10,12,15H,2-7,9H2,1H3
InChIKeyFRXYZHXQFDZGSK-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine (CID 28833703) is N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine is CCCN1CCC(NCc2cc(Br)cs2)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine?
The InChIKey is FRXYZHXQFDZGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-2-5-16-6-3-12(4-7-16)15-9-13-8-11(14)10-17-13/h8,10,12,15H,2-7,9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine has a molecular weight of 317.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-amine is sourced from PubChem (CID 28833703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).