4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride

C14H22Cl3N3 — CID 171282867

IUPAC4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
SMILESC=CC[C@@H](c1cc(Cl)ccc1N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClN3.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;;/h2,4-5,10,14,17H,1,3,6-9,16H2;2*1H/t14-;;/m0../s1
InChIKeyKYCSNASKVJYPSO-UTLKBRERSA-N
MW338.71 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride

4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride (PubChem CID 171282867) has the molecular formula C14H22Cl3N3 and a molecular weight of 338.71 g/mol. Its IUPAC name is 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
PubChem CID171282867
Molecular FormulaC14H22Cl3N3
Molecular Weight338.71 g/mol
Exact Mass337.09
IUPAC Name4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
SMILESC=CC[C@@H](c1cc(Cl)ccc1N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClN3.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;;/h2,4-5,10,14,17H,1,3,6-9,16H2;2*1H/t14-;;/m0../s1
InChIKeyKYCSNASKVJYPSO-UTLKBRERSA-N
XLogP3.29
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
4-chloro-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]aniline
CID 171295504
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The IUPAC name of 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride (CID 171282867) is 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride.
What is the SMILES notation for 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The canonical SMILES for 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride is C=CC[C@@H](c1cc(Cl)ccc1N)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
The InChIKey is KYCSNASKVJYPSO-UTLKBRERSA-N. The full InChI is InChI=1S/C14H20ClN3.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;;/h2,4-5,10,14,17H,1,3,6-9,16H2;2*1H/t14-;;/m0../s1.
What are the key properties of 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride?
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride has a molecular weight of 338.71 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride is sourced from PubChem (CID 171282867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).