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

C13H21BrN2S — CID 28833556

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-10(2)16-5-3-12(4-6-16)15-8-13-7-11(14)9-17-13/h7,9-10,12,15H,3-6,8H2,1-2H3
InChIKeyMQFQBDVNEIVKCT-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.47
Rot. Bonds4

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

N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine (PubChem CID 28833556) 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-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine
PubChem CID28833556
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(NCc2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2S/c1-10(2)16-5-3-12(4-6-16)15-8-13-7-11(14)9-17-13/h7,9-10,12,15H,3-6,8H2,1-2H3
InChIKeyMQFQBDVNEIVKCT-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine (CID 28833556) is N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(NCc2cc(Br)cs2)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
The InChIKey is MQFQBDVNEIVKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-10(2)16-5-3-12(4-6-16)15-8-13-7-11(14)9-17-13/h7,9-10,12,15H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-amine has a molecular weight of 317.30 g/mol, XLogP of 3.47, 4 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-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 28833556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).