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

C15H22BrClN2 — CID 115907007

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C15H22BrClN2/c1-19-8-5-12(6-9-19)4-7-18-11-13-2-3-15(17)14(16)10-13/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyQXIKTMVHMASMFW-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.92
Rot. Bonds5

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

N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 115907007) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID115907007
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C15H22BrClN2/c1-19-8-5-12(6-9-19)4-7-18-11-13-2-3-15(17)14(16)10-13/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyQXIKTMVHMASMFW-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.92
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-[(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-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615071
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-methoxy-3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615017
N-[[4-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115653390
N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515369
2-methoxy-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 115978550
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83235176
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515163
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 115907007) is N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is QXIKTMVHMASMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-19-8-5-12(6-9-19)4-7-18-11-13-2-3-15(17)14(16)10-13/h2-3,10,12,18H,4-9,11H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 345.71 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 115907007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).