N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

C15H22BrFN2 — CID 114515369

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C15H22BrFN2/c1-19-6-3-12(4-7-19)2-5-18-11-13-8-14(16)10-15(17)9-13/h8-10,12,18H,2-7,11H2,1H3
InChIKeyMWIOKYFVPHBZSM-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.41
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 114515369) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID114515369
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C15H22BrFN2/c1-19-6-3-12(4-7-19)2-5-18-11-13-8-14(16)10-15(17)9-13/h8-10,12,18H,2-7,11H2,1H3
InChIKeyMWIOKYFVPHBZSM-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953
N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615071
N-[(2,5-difluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615001
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 114515226
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115907007
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(4-ethylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615095
N-[(4-tert-butylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615117
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515163
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-[[4-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115653390

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 114515369) is N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is MWIOKYFVPHBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-19-6-3-12(4-7-19)2-5-18-11-13-8-14(16)10-15(17)9-13/h8-10,12,18H,2-7,11H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 329.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 114515369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).