N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

C16H25BrN2O — CID 62591485

IUPACN-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H25BrN2O/c1-20-10-8-18-11-15-3-2-9-19(13-15)12-14-4-6-16(17)7-5-14/h4-7,15,18H,2-3,8-13H2,1H3
InChIKeyUQEOUQBOLCIENX-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.90
Rot. Bonds7

About N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 62591485) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID62591485
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H25BrN2O/c1-20-10-8-18-11-15-3-2-9-19(13-15)12-14-4-6-16(17)7-5-14/h4-7,15,18H,2-3,8-13H2,1H3
InChIKeyUQEOUQBOLCIENX-UHFFFAOYSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.90
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

N-[[1-[(4-iodophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 65479448
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610
N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62592731
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591849
N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
CID 62591709
2-methoxy-N-[[1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 63987091
2-methoxy-N-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 55259133
2-methoxy-N-[[1-(2-propan-2-yloxyethyl)piperidin-3-yl]methyl]ethanamine
CID 62592907
2-methoxy-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]ethanamine
CID 62593435
2-methoxy-N-[[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-3-yl]methyl]ethanamine
CID 82887872

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (CID 62591485) is N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCN(Cc2ccc(Br)cc2)C1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is UQEOUQBOLCIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-20-10-8-18-11-15-3-2-9-19(13-15)12-14-4-6-16(17)7-5-14/h4-7,15,18H,2-3,8-13H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 341.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62591485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).