(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine

C12H16BrClN2 — CID 103885703

IUPAC(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C12H16BrClN2/c1-9-7-16(5-4-15-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyPUZQVBUDRHYFBT-VIFPVBQESA-N
MW303.63 g/mol
LogP2.90
Rot. Bonds2

About (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine

(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine (PubChem CID 103885703) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
PubChem CID103885703
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C12H16BrClN2/c1-9-7-16(5-4-15-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyPUZQVBUDRHYFBT-VIFPVBQESA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510186
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
CID 115602343
3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
CID 106870295
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925159
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
4-[(4-bromo-2-chlorophenyl)methyl]-2-ethylmorpholine
CID 115598233

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine (CID 103885703) is (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine is C[C@H]1CN(Cc2ccc(Br)cc2Cl)CCN1.
What is the InChIKey of (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine?
The InChIKey is PUZQVBUDRHYFBT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrClN2/c1-9-7-16(5-4-15-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9,15H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine?
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine has a molecular weight of 303.63 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 103885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).