2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol

C14H21ClN2O — CID 171275716

IUPAC2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H21ClN2O/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-14(18)12(15)10-11/h4-5,10,13,16,18H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyJOJDUNRDOQPGBW-ZDUSSCGKSA-N
MW268.79 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol

2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171275716) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171275716
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H21ClN2O/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-14(18)12(15)10-11/h4-5,10,13,16,18H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyJOJDUNRDOQPGBW-ZDUSSCGKSA-N
XLogP2.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327
2-chloro-4-[2-(diethylamino)-1-piperazin-1-ylethyl]phenol
CID 83979656
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171178984
2-chloro-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178985
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
6-[(1S)-1-piperazin-1-ylbutyl]naphthalen-2-ol;dihydrochloride
CID 171275163
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171273865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171275716) is 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1ccc(O)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is JOJDUNRDOQPGBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-14(18)12(15)10-11/h4-5,10,13,16,18H,2-3,6-9H2,1H3/t13-/m0/s1.
What are the key properties of 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol?
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 268.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171275716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).