[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol

C16H24ClN3O — CID 123584739

IUPAC[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
SMILESOC(c1ccc(CN2CCNCC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C16H24ClN3O/c17-15-11-13(16(21)20-7-1-2-8-20)3-4-14(15)12-19-9-5-18-6-10-19/h3-4,11,16,18,21H,1-2,5-10,12H2
InChIKeyKJKYRDFACSKCBG-UHFFFAOYSA-N
MW309.84 g/mol
LogP1.83
Rot. Bonds4

About [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol

[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol (PubChem CID 123584739) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol.

Molecular Properties

Compound Name[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
PubChem CID123584739
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
SMILESOC(c1ccc(CN2CCNCC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C16H24ClN3O/c17-15-11-13(16(21)20-7-1-2-8-20)3-4-14(15)12-19-9-5-18-6-10-19/h3-4,11,16,18,21H,1-2,5-10,12H2
InChIKeyKJKYRDFACSKCBG-UHFFFAOYSA-N
XLogP1.83
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 91759304
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
1-[2-[2-chloro-4-(1-fluoroethyl)phenyl]ethyl]piperazine
CID 117430146
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]piperazine
CID 117492577
2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849413
N-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]hydroxylamine
CID 143565225
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol?
The IUPAC name of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol (CID 123584739) is [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol.
What is the SMILES notation for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol?
The canonical SMILES for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol is OC(c1ccc(CN2CCNCC2)c(Cl)c1)N1CCCC1.
What is the InChIKey of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol?
The InChIKey is KJKYRDFACSKCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c17-15-11-13(16(21)20-7-1-2-8-20)3-4-14(15)12-19-9-5-18-6-10-19/h3-4,11,16,18,21H,1-2,5-10,12H2.
What are the key properties of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol?
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol has a molecular weight of 309.84 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol is sourced from PubChem (CID 123584739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).