1-(3-chloro-2-methylphenyl)-4-pentylpiperazine

C16H25ClN2 — CID 20649335

IUPAC1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
SMILESCCCCCN1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C16H25ClN2/c1-3-4-5-9-18-10-12-19(13-11-18)16-8-6-7-15(17)14(16)2/h6-8H,3-5,9-13H2,1-2H3
InChIKeyITPVQQZQMRQZRP-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.96
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine

1-(3-chloro-2-methylphenyl)-4-pentylpiperazine (PubChem CID 20649335) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
PubChem CID20649335
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
SMILESCCCCCN1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C16H25ClN2/c1-3-4-5-9-18-10-12-19(13-11-18)16-8-6-7-15(17)14(16)2/h6-8H,3-5,9-13H2,1-2H3
InChIKeyITPVQQZQMRQZRP-UHFFFAOYSA-N
XLogP3.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.96
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-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
CID 22957128
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
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
1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
CID 107079569
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
8-(4-pentylpiperazin-1-yl)quinoline
CID 20649338
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 67495550
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine (CID 20649335) is 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine is CCCCCN1CCN(c2cccc(Cl)c2C)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine?
The InChIKey is ITPVQQZQMRQZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-4-5-9-18-10-12-19(13-11-18)16-8-6-7-15(17)14(16)2/h6-8H,3-5,9-13H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-pentylpiperazine?
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine has a molecular weight of 280.84 g/mol, XLogP of 3.96, 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-pentylpiperazine is sourced from PubChem (CID 20649335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).