chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine

C25H40ClN3 — CID 143705833

IUPACchlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine
SMILESC=C(C)C.CC1CCC(CN)CC1.CCCc1cccnn1.Clc1ccccc1
InChIInChI=1S/C8H17N.C7H10N2.C6H5Cl.C4H8/c1-7-2-4-8(6-9)5-3-7;1-2-4-7-5-3-6-8-9-7;7-6-4-2-1-3-5-6;1-4(2)3/h7-8H,2-6,9H2,1H3;3,5-6H,2,4H2,1H3;1-5H;1H2,2-3H3
InChIKeyDWCOMFHWSZPICP-UHFFFAOYSA-N
MW418.07 g/mol
LogP7.12
Rot. Bonds3

About chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine

chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine (PubChem CID 143705833) has the molecular formula C25H40ClN3 and a molecular weight of 418.07 g/mol. Its IUPAC name is chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine.

Molecular Properties

Compound Namechlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine
PubChem CID143705833
Molecular FormulaC25H40ClN3
Molecular Weight418.07 g/mol
Exact Mass417.29
IUPAC Namechlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine
SMILESC=C(C)C.CC1CCC(CN)CC1.CCCc1cccnn1.Clc1ccccc1
InChIInChI=1S/C8H17N.C7H10N2.C6H5Cl.C4H8/c1-7-2-4-8(6-9)5-3-7;1-2-4-7-5-3-6-8-9-7;7-6-4-2-1-3-5-6;1-4(2)3/h7-8H,2-6,9H2,1H3;3,5-6H,2,4H2,1H3;1-5H;1H2,2-3H3
InChIKeyDWCOMFHWSZPICP-UHFFFAOYSA-N
XLogP7.12
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.07
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine?
The IUPAC name of chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine (CID 143705833) is chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine.
What is the SMILES notation for chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine?
The canonical SMILES for chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine is C=C(C)C.CC1CCC(CN)CC1.CCCc1cccnn1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine?
The InChIKey is DWCOMFHWSZPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H10N2.C6H5Cl.C4H8/c1-7-2-4-8(6-9)5-3-7;1-2-4-7-5-3-6-8-9-7;7-6-4-2-1-3-5-6;1-4(2)3/h7-8H,2-6,9H2,1H3;3,5-6H,2,4H2,1H3;1-5H;1H2,2-3H3.
What are the key properties of chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine?
chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine has a molecular weight of 418.07 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;(4-methylcyclohexyl)methanamine;2-methylprop-1-ene;3-propylpyridazine is sourced from PubChem (CID 143705833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).