2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol

C14H22ClN3O — CID 111489487

IUPAC2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C14H22ClN3O/c1-2-13(11-19)18-8-6-17(7-9-18)10-12-4-3-5-16-14(12)15/h3-5,13,19H,2,6-11H2,1H3
InChIKeyFSPGMINERLEPTG-UHFFFAOYSA-N
MW283.80 g/mol
LogP1.62
Rot. Bonds5

About 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol

2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol (PubChem CID 111489487) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
PubChem CID111489487
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C14H22ClN3O/c1-2-13(11-19)18-8-6-17(7-9-18)10-12-4-3-5-16-14(12)15/h3-5,13,19H,2,6-11H2,1H3
InChIKeyFSPGMINERLEPTG-UHFFFAOYSA-N
XLogP1.62
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 111113737
N-(2-chloro-3-pyridinyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propanamide
CID 111497048
1-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63103864
1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471632
1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-ol
CID 111489646
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
3-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 55116433
2-chloro-3-[(3-ethylpyrrolidin-1-yl)methyl]pyridine
CID 115688607
2-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]butan-1-ol
CID 111489627
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol (CID 111489487) is 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(Cc2cccnc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol?
The InChIKey is FSPGMINERLEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-2-13(11-19)18-8-6-17(7-9-18)10-12-4-3-5-16-14(12)15/h3-5,13,19H,2,6-11H2,1H3.
What are the key properties of 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol?
2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol has a molecular weight of 283.80 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 111489487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).