1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine

C14H20BrClN2 — CID 113471566

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(Cc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C14H20BrClN2/c1-10(2)14-9-18(6-5-17-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3
InChIKeyMRSXEGQDMWFTCN-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.53
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine

1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine (PubChem CID 113471566) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
PubChem CID113471566
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(Cc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C14H20BrClN2/c1-10(2)14-9-18(6-5-17-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3
InChIKeyMRSXEGQDMWFTCN-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64834214
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]piperazine
CID 64832896
1-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64833210
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
3-propan-2-yl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 64831824
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
CID 115602343
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
CID 106870295
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925159

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine (CID 113471566) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine is CC(C)C1CN(Cc2ccc(Br)cc2Cl)CCN1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine?
The InChIKey is MRSXEGQDMWFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-10(2)14-9-18(6-5-17-14)8-11-3-4-12(15)7-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine?
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine has a molecular weight of 331.69 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine is sourced from PubChem (CID 113471566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).