1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine

C14H22BrN3 — CID 171276504

IUPAC1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C14H22BrN3/c1-14(2,3)12(18-9-7-16-8-10-18)11-5-4-6-17-13(11)15/h4-6,12,16H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyXDUUOGVFGUDRBP-GFCCVEGCSA-N
MW312.26 g/mol
LogP2.84
Rot. Bonds2

About 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine

1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine (PubChem CID 171276504) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
PubChem CID171276504
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C14H22BrN3/c1-14(2,3)12(18-9-7-16-8-10-18)11-5-4-6-17-13(11)15/h4-6,12,16H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyXDUUOGVFGUDRBP-GFCCVEGCSA-N
XLogP2.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171289102
3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]pyridin-2-amine;dihydrochloride
CID 171293862
1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171289099
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
1-[(R)-(2-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine
CID 171289113
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
1-[(1R)-2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170430
1-[(1S)-2,2-dimethyl-1-pyridin-3-ylpropyl]piperazine;dihydrochloride
CID 171275055
1-[(1R)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171289935
1-[(1S)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277310
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
1-[(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171288986

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine (CID 171276504) is 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine is CC(C)(C)[C@@H](c1cccnc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine?
The InChIKey is XDUUOGVFGUDRBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-14(2,3)12(18-9-7-16-8-10-18)11-5-4-6-17-13(11)15/h4-6,12,16H,7-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine?
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine has a molecular weight of 312.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 171276504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).