N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine

C22H28BrClN2 — CID 166629299

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine
SMILESCCC(CN(Cc1ccc(Br)c(Cl)c1)C1CCNCC1)c1ccccc1
InChIInChI=1S/C22H28BrClN2/c1-2-18(19-6-4-3-5-7-19)16-26(20-10-12-25-13-11-20)15-17-8-9-21(23)22(24)14-17/h3-9,14,18,20,25H,2,10-13,15-16H2,1H3
InChIKeyNRXFRKZDDXHYTM-UHFFFAOYSA-N
MW435.84 g/mol
LogP5.85
Rot. Bonds7

About N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine

N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine (PubChem CID 166629299) has the molecular formula C22H28BrClN2 and a molecular weight of 435.84 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine
PubChem CID166629299
Molecular FormulaC22H28BrClN2
Molecular Weight435.84 g/mol
Exact Mass434.11
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine
SMILESCCC(CN(Cc1ccc(Br)c(Cl)c1)C1CCNCC1)c1ccccc1
InChIInChI=1S/C22H28BrClN2/c1-2-18(19-6-4-3-5-7-19)16-26(20-10-12-25-13-11-20)15-17-8-9-21(23)22(24)14-17/h3-9,14,18,20,25H,2,10-13,15-16H2,1H3
InChIKeyNRXFRKZDDXHYTM-UHFFFAOYSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.84
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
1-[(4-Bromophenyl)-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 118109247
N-(3-chlorobenzyl)-1-(2-phenylethyl)-4-piperidinamine
CID 5112934
4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
CID 166627216
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)cyclobutyl]piperidin-4-amine
CID 166627229
N-[(4-bromo-3-chlorophenyl)methyl]-N-(3-phenylcyclobutyl)piperidin-4-amine
CID 166627320
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166627559
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-1-propan-2-ylpiperidin-4-amine
CID 166628751
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 166630007
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-bromophenyl)cyclobutyl]piperidin-4-amine
CID 166630648
N-[(4-bromo-3-chlorophenyl)methyl]-1-methyl-N-[3-(4-methylphenyl)cyclobutyl]piperidin-4-amine
CID 166631683
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-methylphenyl)cyclobutyl]azepan-4-amine
CID 166633788

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine (CID 166629299) is N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine is CCC(CN(Cc1ccc(Br)c(Cl)c1)C1CCNCC1)c1ccccc1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine?
The InChIKey is NRXFRKZDDXHYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN2/c1-2-18(19-6-4-3-5-7-19)16-26(20-10-12-25-13-11-20)15-17-8-9-21(23)22(24)14-17/h3-9,14,18,20,25H,2,10-13,15-16H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine has a molecular weight of 435.84 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine is sourced from PubChem (CID 166629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).