1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine

C14H22ClN3 — CID 62471632

IUPAC1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C14H22ClN3/c1-14(2,3)18-9-7-17(8-10-18)11-12-5-4-6-16-13(12)15/h4-6H,7-11H2,1-3H3
InChIKeyBEUXUWMPQQFTSN-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.65
Rot. Bonds2

About 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine

1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine (PubChem CID 62471632) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine
PubChem CID62471632
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2cccnc2Cl)CC1
InChIInChI=1S/C14H22ClN3/c1-14(2,3)18-9-7-17(8-10-18)11-12-5-4-6-16-13(12)15/h4-6H,7-11H2,1-3H3
InChIKeyBEUXUWMPQQFTSN-UHFFFAOYSA-N
XLogP2.65
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63103864
1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076
2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
CID 111489487
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
1-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 111113737
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639
2-[(4-tert-butylpiperazin-1-yl)methyl]aniline
CID 61430149
1-benzyl-4-tert-butylpiperazine
CID 3591937
2-chloro-3-[(3-ethylpyrrolidin-1-yl)methyl]pyridine
CID 115688607
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 62916132
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62470912

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine (CID 62471632) is 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine is CC(C)(C)N1CCN(Cc2cccnc2Cl)CC1.
What is the InChIKey of 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine?
The InChIKey is BEUXUWMPQQFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-14(2,3)18-9-7-17(8-10-18)11-12-5-4-6-16-13(12)15/h4-6H,7-11H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine?
1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine has a molecular weight of 267.80 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 62471632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).