1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine

C18H27BrN2 — CID 1360754

IUPAC1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3Br)CC2)C1
InChIInChI=1S/C18H27BrN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyYKBXEVRDBOQIHE-DOTOQJQBSA-N
MW351.33 g/mol
LogP4.15
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine

1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine (PubChem CID 1360754) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
PubChem CID1360754
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3Br)CC2)C1
InChIInChI=1S/C18H27BrN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyYKBXEVRDBOQIHE-DOTOQJQBSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
1-(3-methylcyclohexyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 2879992
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
1-(3-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 90483361
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 2880126
(3S,5S)-1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3,5-dimethylpiperidine
CID 7026651
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-2-ylmethyl)piperazine
CID 787081
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131768
1-[(1R,3R)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148348

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine (CID 1360754) is 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine is C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3Br)CC2)C1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The InChIKey is YKBXEVRDBOQIHE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine has a molecular weight of 351.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine is sourced from PubChem (CID 1360754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).