N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine

C12H20BrN3S — CID 115214446

IUPACN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine
SMILESNCCN1CCC(CNc2ccc(Br)s2)CC1
InChIInChI=1S/C12H20BrN3S/c13-11-1-2-12(17-11)15-9-10-3-6-16(7-4-10)8-5-14/h1-2,10,15H,3-9,14H2
InChIKeyZBPBCVPDNIHPQL-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.59
Rot. Bonds5

About N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine (PubChem CID 115214446) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine.

Molecular Properties

Compound NameN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine
PubChem CID115214446
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC NameN-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine
SMILESNCCN1CCC(CNc2ccc(Br)s2)CC1
InChIInChI=1S/C12H20BrN3S/c13-11-1-2-12(17-11)15-9-10-3-6-16(7-4-10)8-5-14/h1-2,10,15H,3-9,14H2
InChIKeyZBPBCVPDNIHPQL-UHFFFAOYSA-N
XLogP2.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine?
The IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine (CID 115214446) is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine.
What is the SMILES notation for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine?
The canonical SMILES for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine is NCCN1CCC(CNc2ccc(Br)s2)CC1.
What is the InChIKey of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine?
The InChIKey is ZBPBCVPDNIHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c13-11-1-2-12(17-11)15-9-10-3-6-16(7-4-10)8-5-14/h1-2,10,15H,3-9,14H2.
What are the key properties of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine?
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine has a molecular weight of 318.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-5-bromothiophen-2-amine is sourced from PubChem (CID 115214446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).