1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride

C15H25Cl2N3O2 — CID 171304997

IUPAC1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-3-12(2)15(17-10-8-16-9-11-17)13-4-6-14(7-5-13)18(19)20;;/h4-7,12,15-16H,3,8-11H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFWBVZUQOFZRXKW-SAGBWDNISA-N
MW350.29 g/mol
LogP3.43
Rot. Bonds5

About 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171304997) has the molecular formula C15H25Cl2N3O2 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
PubChem CID171304997
Molecular FormulaC15H25Cl2N3O2
Molecular Weight350.29 g/mol
Exact Mass349.13
IUPAC Name1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-3-12(2)15(17-10-8-16-9-11-17)13-4-6-14(7-5-13)18(19)20;;/h4-7,12,15-16H,3,8-11H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFWBVZUQOFZRXKW-SAGBWDNISA-N
XLogP3.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
CID 171304232
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide;dihydrochloride
CID 171304593
1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
CID 171304812
1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171304266
N-[4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenyl]acetamide
CID 171304592
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride (CID 171304997) is 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is FWBVZUQOFZRXKW-SAGBWDNISA-N. The full InChI is InChI=1S/C15H23N3O2.2ClH/c1-3-12(2)15(17-10-8-16-9-11-17)13-4-6-14(7-5-13)18(19)20;;/h4-7,12,15-16H,3,8-11H2,1-2H3;2*1H/t12?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 350.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).