1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride

C16H28Cl2N2 — CID 171305477

IUPAC1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccccc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-13(2)16(18-11-9-17-10-12-18)15-8-6-5-7-14(15)3;;/h5-8,13,16-17H,4,9-12H2,1-3H3;2*1H/t13?,16-;;/m0../s1
InChIKeyJGKFGJSCVWUOIP-DPKXBHMFSA-N
MW319.32 g/mol
LogP3.83
Rot. Bonds4

About 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171305477) has the molecular formula C16H28Cl2N2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171305477
Molecular FormulaC16H28Cl2N2
Molecular Weight319.32 g/mol
Exact Mass318.16
IUPAC Name1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccccc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-13(2)16(18-11-9-17-10-12-18)15-8-6-5-7-14(15)3;;/h5-8,13,16-17H,4,9-12H2,1-3H3;2*1H/t13?,16-;;/m0../s1
InChIKeyJGKFGJSCVWUOIP-DPKXBHMFSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305570
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
1-[(1S)-2-methyl-1-(4-methylnaphthalen-1-yl)butyl]piperazine
CID 171305440
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233
1-[(1R)-1-(2-methylphenyl)propyl]piperazine
CID 92754595
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
1-[(1R)-1-(2-fluoro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304461
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride (CID 171305477) is 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccccc1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is JGKFGJSCVWUOIP-DPKXBHMFSA-N. The full InChI is InChI=1S/C16H26N2.2ClH/c1-4-13(2)16(18-11-9-17-10-12-18)15-8-6-5-7-14(15)3;;/h5-8,13,16-17H,4,9-12H2,1-3H3;2*1H/t13?,16-;;/m0../s1.
What are the key properties of 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 319.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).