1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine

C19H31N3O2 — CID 144915652

IUPAC1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCCC(C)CCCCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H31N3O2/c1-4-16(2)7-5-6-10-20-11-13-21(14-12-20)18-9-8-17(3)15-19(18)22(23)24/h8-9,15-16H,4-7,10-14H2,1-3H3
InChIKeyXIMJVUSJTLLMPC-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.24
Rot. Bonds8

About 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine

1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine (PubChem CID 144915652) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
PubChem CID144915652
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCCC(C)CCCCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H31N3O2/c1-4-16(2)7-5-6-10-20-11-13-21(14-12-20)18-9-8-17(3)15-19(18)22(23)24/h8-9,15-16H,4-7,10-14H2,1-3H3
InChIKeyXIMJVUSJTLLMPC-UHFFFAOYSA-N
XLogP4.24
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
CID 133389453
1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-[4-(4-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315864
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63344088
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine (CID 144915652) is 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine is CCC(C)CCCCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine?
The InChIKey is XIMJVUSJTLLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-16(2)7-5-6-10-20-11-13-21(14-12-20)18-9-8-17(3)15-19(18)22(23)24/h8-9,15-16H,4-7,10-14H2,1-3H3.
What are the key properties of 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine?
1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine has a molecular weight of 333.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 144915652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).