N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline

C20H35N3 — CID 171309273

IUPACN,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
SMILESCCCCC[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1
InChIInChI=1S/C20H35N3/c1-4-7-8-9-20(23-16-14-21-15-17-23)18-10-12-19(13-11-18)22(5-2)6-3/h10-13,20-21H,4-9,14-17H2,1-3H3/t20-/m0/s1
InChIKeyQLSHAPVTEARCPG-FQEVSTJZSA-N
MW317.52 g/mol
LogP4.06
Rot. Bonds9

About N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline

N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline (PubChem CID 171309273) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
PubChem CID171309273
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC NameN,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline
SMILESCCCCC[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1
InChIInChI=1S/C20H35N3/c1-4-7-8-9-20(23-16-14-21-15-17-23)18-10-12-19(13-11-18)22(5-2)6-3/h10-13,20-21H,4-9,14-17H2,1-3H3/t20-/m0/s1
InChIKeyQLSHAPVTEARCPG-FQEVSTJZSA-N
XLogP4.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
CID 171309533
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-diethylaniline
CID 171279366
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
1-[(1S)-1-(4-phenoxyphenyl)hexyl]piperazine
CID 171309305
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171279375
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline?
The IUPAC name of N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline (CID 171309273) is N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline is CCCCC[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1.
What is the InChIKey of N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline?
The InChIKey is QLSHAPVTEARCPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H35N3/c1-4-7-8-9-20(23-16-14-21-15-17-23)18-10-12-19(13-11-18)22(5-2)6-3/h10-13,20-21H,4-9,14-17H2,1-3H3/t20-/m0/s1.
What are the key properties of N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline?
N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline has a molecular weight of 317.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1S)-1-piperazin-1-ylhexyl]aniline is sourced from PubChem (CID 171309273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).