1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride

C14H21Cl2IN2 — CID 171280664

IUPAC1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccccc1I)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19IN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m0../s1
InChIKeyDKXOELZXTGBUJS-UTLKBRERSA-N
MW415.15 g/mol
LogP3.66
Rot. Bonds4

About 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171280664) has the molecular formula C14H21Cl2IN2 and a molecular weight of 415.15 g/mol. Its IUPAC name is 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171280664
Molecular FormulaC14H21Cl2IN2
Molecular Weight415.15 g/mol
Exact Mass414.01
IUPAC Name1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccccc1I)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19IN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m0../s1
InChIKeyDKXOELZXTGBUJS-UTLKBRERSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1R)-2-fluoro-1-(2-iodophenyl)ethyl]piperazine
CID 131345100
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
CID 171180808
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171280664) is 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccccc1I)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is DKXOELZXTGBUJS-UTLKBRERSA-N. The full InChI is InChI=1S/C14H19IN2.2ClH/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15;;/h2-4,6-7,14,16H,1,5,8-11H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 415.15 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).