1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine

C14H22ClN3 — CID 171273149

IUPAC1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C14H22ClN3/c1-11(2)10-13(18-8-6-16-7-9-18)12-4-3-5-17-14(12)15/h3-5,11,13,16H,6-10H2,1-2H3/t13-/m0/s1
InChIKeyHADGNHALFUVMCC-ZDUSSCGKSA-N
MW267.80 g/mol
LogP2.73
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine

1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine (PubChem CID 171273149) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
PubChem CID171273149
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1cccnc1Cl)N1CCNCC1
InChIInChI=1S/C14H22ClN3/c1-11(2)10-13(18-8-6-16-7-9-18)12-4-3-5-17-14(12)15/h3-5,11,13,16H,6-10H2,1-2H3/t13-/m0/s1
InChIKeyHADGNHALFUVMCC-ZDUSSCGKSA-N
XLogP2.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.73
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-chloro-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302356
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1R)-3-methyl-1-naphthalen-1-ylbutyl]piperazine;dihydrochloride
CID 171294063
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164385
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171289332
1-[(1S)-1-(2,5-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275949
1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273123

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine (CID 171273149) is 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine is CC(C)C[C@@H](c1cccnc1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine?
The InChIKey is HADGNHALFUVMCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-11(2)10-13(18-8-6-16-7-9-18)12-4-3-5-17-14(12)15/h3-5,11,13,16H,6-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine has a molecular weight of 267.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171273149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).