1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine

C19H31ClN2 — CID 22957128

IUPAC1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
SMILESCc1c(Cl)cccc1N1CCN(CCCCC(C)(C)C)CC1
InChIInChI=1S/C19H31ClN2/c1-16-17(20)8-7-9-18(16)22-14-12-21(13-15-22)11-6-5-10-19(2,3)4/h7-9H,5-6,10-15H2,1-4H3
InChIKeyIYFGXCZCVQTEFV-UHFFFAOYSA-N
MW322.92 g/mol
LogP4.99
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine

1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine (PubChem CID 22957128) has the molecular formula C19H31ClN2 and a molecular weight of 322.92 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
PubChem CID22957128
Molecular FormulaC19H31ClN2
Molecular Weight322.92 g/mol
Exact Mass322.22
IUPAC Name1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
SMILESCc1c(Cl)cccc1N1CCN(CCCCC(C)(C)C)CC1
InChIInChI=1S/C19H31ClN2/c1-16-17(20)8-7-9-18(16)22-14-12-21(13-15-22)11-6-5-10-19(2,3)4/h7-9H,5-6,10-15H2,1-4H3
InChIKeyIYFGXCZCVQTEFV-UHFFFAOYSA-N
XLogP4.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride
CID 21202835
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-2,5-dimethylimidazole-4-carboxamide;tetrahydrochloride
CID 90664598
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-2H-indazole
CID 21481016
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122034044
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-3-methylquinoxaline
CID 139623945
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67494967
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 143226899

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine (CID 22957128) is 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine is Cc1c(Cl)cccc1N1CCN(CCCCC(C)(C)C)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine?
The InChIKey is IYFGXCZCVQTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2/c1-16-17(20)8-7-9-18(16)22-14-12-21(13-15-22)11-6-5-10-19(2,3)4/h7-9H,5-6,10-15H2,1-4H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine?
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine has a molecular weight of 322.92 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine is sourced from PubChem (CID 22957128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).