1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine

C18H27ClN2 — CID 7108986

IUPAC1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C18H27ClN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/t15-,18-/m0/s1
InChIKeyNIRUOPOIPAZYMS-YJBOKZPZSA-N
MW306.88 g/mol
LogP4.04
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine

1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine (PubChem CID 7108986) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
PubChem CID7108986
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C18H27ClN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/t15-,18-/m0/s1
InChIKeyNIRUOPOIPAZYMS-YJBOKZPZSA-N
XLogP4.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
1-[(3-methoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 786304
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-3-ylmethyl)piperazine
CID 828666
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1360754
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-2-ylmethyl)piperazine
CID 787081
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine (CID 7108986) is 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine is C[C@H]1CCC[C@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine?
The InChIKey is NIRUOPOIPAZYMS-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/t15-,18-/m0/s1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine?
1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine has a molecular weight of 306.88 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine is sourced from PubChem (CID 7108986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).