1-(3-isocyanatophenyl)-4-methylpiperazine

C12H15N3O — CID 156634839

IUPAC1-(3-isocyanatophenyl)-4-methylpiperazine
SMILESCN1CCN(c2cccc(N=C=O)c2)CC1
InChIInChI=1S/C12H15N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)13-10-16/h2-4,9H,5-8H2,1H3
InChIKeyWTOHLDRMHADVCL-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.41
Rot. Bonds2

About 1-(3-isocyanatophenyl)-4-methylpiperazine

1-(3-isocyanatophenyl)-4-methylpiperazine (PubChem CID 156634839) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(3-isocyanatophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-isocyanatophenyl)-4-methylpiperazine
PubChem CID156634839
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(3-isocyanatophenyl)-4-methylpiperazine
SMILESCN1CCN(c2cccc(N=C=O)c2)CC1
InChIInChI=1S/C12H15N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)13-10-16/h2-4,9H,5-8H2,1H3
InChIKeyWTOHLDRMHADVCL-UHFFFAOYSA-N
XLogP1.41
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-methylpiperazine
CID 163230338
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
CID 68945856
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
1-tert-butyl-3-isocyanatobenzene
CID 22311124
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
2,4-dimethyl-1-[3-(4-methylpiperazin-1-yl)phenyl]piperazine
CID 175508761
6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 21404596

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatophenyl)-4-methylpiperazine?
The IUPAC name of 1-(3-isocyanatophenyl)-4-methylpiperazine (CID 156634839) is 1-(3-isocyanatophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-isocyanatophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(3-isocyanatophenyl)-4-methylpiperazine is CN1CCN(c2cccc(N=C=O)c2)CC1.
What is the InChIKey of 1-(3-isocyanatophenyl)-4-methylpiperazine?
The InChIKey is WTOHLDRMHADVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)13-10-16/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-(3-isocyanatophenyl)-4-methylpiperazine?
1-(3-isocyanatophenyl)-4-methylpiperazine has a molecular weight of 217.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatophenyl)-4-methylpiperazine is sourced from PubChem (CID 156634839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).