[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine

C14H21BrClN3 — CID 82778837

IUPAC[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCC(c1ccc(Br)cc1Cl)N1CCN(C)CC1CN
InChIInChI=1S/C14H21BrClN3/c1-10(13-4-3-11(15)7-14(13)16)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3
InChIKeyVQEXZPAMVPKMBD-UHFFFAOYSA-N
MW346.70 g/mol
LogP2.74
Rot. Bonds3

About [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine

[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (PubChem CID 82778837) has the molecular formula C14H21BrClN3 and a molecular weight of 346.70 g/mol. Its IUPAC name is [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
PubChem CID82778837
Molecular FormulaC14H21BrClN3
Molecular Weight346.70 g/mol
Exact Mass345.06
IUPAC Name[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
SMILESCC(c1ccc(Br)cc1Cl)N1CCN(C)CC1CN
InChIInChI=1S/C14H21BrClN3/c1-10(13-4-3-11(15)7-14(13)16)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3
InChIKeyVQEXZPAMVPKMBD-UHFFFAOYSA-N
XLogP2.74
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[1-(2,4-dichlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80504427
[1-[1-(2,5-dichlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80504678
[1-[1-(2,4-dimethylphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80504410
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80505448
[1-[1-(5-bromofuran-2-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 113437671
[1-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80504267
2-[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-3-yl]ethanamine
CID 82774438
[1-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80505440
2-(4-bromo-2-chlorophenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103494603
8-[1-(4-bromo-2-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 82773880
1-(4-bromo-2-chlorophenyl)-3-(4-methylpiperazin-1-yl)propan-1-ol
CID 82780475
1-[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]ethanamine
CID 82773660

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine (CID 82778837) is [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is CC(c1ccc(Br)cc1Cl)N1CCN(C)CC1CN.
What is the InChIKey of [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
The InChIKey is VQEXZPAMVPKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN3/c1-10(13-4-3-11(15)7-14(13)16)19-6-5-18(2)9-12(19)8-17/h3-4,7,10,12H,5-6,8-9,17H2,1-2H3.
What are the key properties of [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine?
[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine has a molecular weight of 346.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 82778837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).