N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine

C15H23BrN2O — CID 115211362

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
SMILESCOc1ccc(CNCCC2CCCNC2)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-19-15-5-4-13(9-14(15)16)11-18-8-6-12-3-2-7-17-10-12/h4-5,9,12,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyNKDVYIKJKRRWRH-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.94
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine (PubChem CID 115211362) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
PubChem CID115211362
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
SMILESCOc1ccc(CNCCC2CCCNC2)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-19-15-5-4-13(9-14(15)16)11-18-8-6-12-3-2-7-17-10-12/h4-5,9,12,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyNKDVYIKJKRRWRH-UHFFFAOYSA-N
XLogP2.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 115209615
2-piperidin-3-yl-N-[(4-propylphenyl)methyl]ethanamine
CID 115211361
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
2-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 79016620
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625257
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
CID 66245010
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclopentylethanamine
CID 65021377
2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208373
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine (CID 115211362) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine is COc1ccc(CNCCC2CCCNC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine?
The InChIKey is NKDVYIKJKRRWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-19-15-5-4-13(9-14(15)16)11-18-8-6-12-3-2-7-17-10-12/h4-5,9,12,17-18H,2-3,6-8,10-11H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine has a molecular weight of 327.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine is sourced from PubChem (CID 115211362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).