3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine

C13H21BrN2OS — CID 79736578

IUPAC3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H21BrN2OS/c14-12-4-9-18-13(12)10-16-6-2-11(3-7-16)17-8-1-5-15/h4,9,11H,1-3,5-8,10,15H2
InChIKeyVCBIEPDNAAWCCV-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.84
Rot. Bonds6

About 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 79736578) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID79736578
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H21BrN2OS/c14-12-4-9-18-13(12)10-16-6-2-11(3-7-16)17-8-1-5-15/h4,9,11H,1-3,5-8,10,15H2
InChIKeyVCBIEPDNAAWCCV-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
1-[(3-bromothiophen-2-yl)methyl]-4-(methoxymethyl)piperidine
CID 63973135
3-[1-(furan-3-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 79732216
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733104
3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 79736177
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 115332616
2-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-6-methylpyridin-3-ol
CID 79731898
3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
(3R)-1-[(3-bromothiophen-2-yl)methyl]piperidin-3-amine
CID 102977246
3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine
CID 79732026

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine (CID 79736578) is 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(Cc2sccc2Br)CC1.
What is the InChIKey of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is VCBIEPDNAAWCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c14-12-4-9-18-13(12)10-16-6-2-11(3-7-16)17-8-1-5-15/h4,9,11H,1-3,5-8,10,15H2.
What are the key properties of 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 333.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).