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

C15H22BrClN2O — CID 81490932

IUPAC3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H22BrClN2O/c16-15-10-13(17)3-2-12(15)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2
InChIKeyRSOAUGYHSGDJES-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.43
Rot. Bonds6

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

3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 81490932) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID81490932
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H22BrClN2O/c16-15-10-13(17)3-2-12(15)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2
InChIKeyRSOAUGYHSGDJES-UHFFFAOYSA-N
XLogP3.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.43
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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Related Compounds

3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79736578
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733104
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
4-(2-bromoethoxy)-1-[(5-chloro-2-fluorophenyl)methyl]piperidine
CID 103050043
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
N-[[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 81490395

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine (CID 81490932) is 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(Cc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is RSOAUGYHSGDJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2O/c16-15-10-13(17)3-2-12(15)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2.
What are the key properties of 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 361.71 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 81490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).