3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine

C16H25BrN2O — CID 79732026

IUPAC3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine
SMILESCC(c1ccccc1Br)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H25BrN2O/c1-13(15-5-2-3-6-16(15)17)19-10-7-14(8-11-19)20-12-4-9-18/h2-3,5-6,13-14H,4,7-12,18H2,1H3
InChIKeyQTFHPZSJZDBGQB-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.34
Rot. Bonds6

About 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 79732026) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID79732026
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine
SMILESCC(c1ccccc1Br)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H25BrN2O/c1-13(15-5-2-3-6-16(15)17)19-10-7-14(8-11-19)20-12-4-9-18/h2-3,5-6,13-14H,4,7-12,18H2,1H3
InChIKeyQTFHPZSJZDBGQB-UHFFFAOYSA-N
XLogP3.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine (CID 79732026) is 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine is CC(c1ccccc1Br)N1CCC(OCCCN)CC1.
What is the InChIKey of 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is QTFHPZSJZDBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-13(15-5-2-3-6-16(15)17)19-10-7-14(8-11-19)20-12-4-9-18/h2-3,5-6,13-14H,4,7-12,18H2,1H3.
What are the key properties of 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 341.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79732026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).