1-[4-(chloromethyl)-2-methylphenyl]azocane

C15H22ClN — CID 63539921

IUPAC1-[4-(chloromethyl)-2-methylphenyl]azocane
SMILESCc1cc(CCl)ccc1N1CCCCCCC1
InChIInChI=1S/C15H22ClN/c1-13-11-14(12-16)7-8-15(13)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyQVPFWVZCZXVYNG-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.50
Rot. Bonds2

About 1-[4-(chloromethyl)-2-methylphenyl]azocane

1-[4-(chloromethyl)-2-methylphenyl]azocane (PubChem CID 63539921) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-methylphenyl]azocane.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-methylphenyl]azocane
PubChem CID63539921
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name1-[4-(chloromethyl)-2-methylphenyl]azocane
SMILESCc1cc(CCl)ccc1N1CCCCCCC1
InChIInChI=1S/C15H22ClN/c1-13-11-14(12-16)7-8-15(13)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyQVPFWVZCZXVYNG-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-methylphenyl]azocane?
The IUPAC name of 1-[4-(chloromethyl)-2-methylphenyl]azocane (CID 63539921) is 1-[4-(chloromethyl)-2-methylphenyl]azocane.
What is the SMILES notation for 1-[4-(chloromethyl)-2-methylphenyl]azocane?
The canonical SMILES for 1-[4-(chloromethyl)-2-methylphenyl]azocane is Cc1cc(CCl)ccc1N1CCCCCCC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-methylphenyl]azocane?
The InChIKey is QVPFWVZCZXVYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-13-11-14(12-16)7-8-15(13)17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-methylphenyl]azocane?
1-[4-(chloromethyl)-2-methylphenyl]azocane has a molecular weight of 251.80 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-methylphenyl]azocane is sourced from PubChem (CID 63539921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).