3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol

C15H20BrClN2O — CID 171297705

IUPAC3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)ccc(Br)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c16-11-3-4-12(17)15(20)14(11)13(9-10-1-2-10)19-7-5-18-6-8-19/h3-4,10,13,18,20H,1-2,5-9H2/t13-/m0/s1
InChIKeyYXOFERLCNAKMLX-ZDUSSCGKSA-N
MW359.70 g/mol
LogP3.55
Rot. Bonds4

About 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol

3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol (PubChem CID 171297705) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
PubChem CID171297705
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)ccc(Br)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c16-11-3-4-12(17)15(20)14(11)13(9-10-1-2-10)19-7-5-18-6-8-19/h3-4,10,13,18,20H,1-2,5-9H2/t13-/m0/s1
InChIKeyYXOFERLCNAKMLX-ZDUSSCGKSA-N
XLogP3.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
1-[(1R)-2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]piperazine
CID 171284986
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
1-[(1R)-2-cyclopropyl-1-(2,3-dichloro-6-fluorophenyl)ethyl]piperazine
CID 171173184
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol (CID 171297705) is 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol is Oc1c(Cl)ccc(Br)c1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol?
The InChIKey is YXOFERLCNAKMLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c16-11-3-4-12(17)15(20)14(11)13(9-10-1-2-10)19-7-5-18-6-8-19/h3-4,10,13,18,20H,1-2,5-9H2/t13-/m0/s1.
What are the key properties of 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol?
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol has a molecular weight of 359.70 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).