2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine

C15H21ClN2 — CID 174471070

IUPAC2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine
SMILES[H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-3-4-15(18)9-13(10-17)11(2)12-5-7-14(16)8-6-12/h5-8,10-11,13,17-18H,3-4,9H2,1-2H3/b17-10+,18-15+
InChIKeyDKKMCYARINWECH-MBXAUKRDSA-N
MW264.80 g/mol
LogP4.92
Rot. Bonds7

About 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine

2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine (PubChem CID 174471070) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine
PubChem CID174471070
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine
SMILES[H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-3-4-15(18)9-13(10-17)11(2)12-5-7-14(16)8-6-12/h5-8,10-11,13,17-18H,3-4,9H2,1-2H3/b17-10+,18-15+
InChIKeyDKKMCYARINWECH-MBXAUKRDSA-N
XLogP4.92
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine?
The IUPAC name of 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine (CID 174471070) is 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine is [H]/N=C/C(C/C(CCC)=N/[H])C(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine?
The InChIKey is DKKMCYARINWECH-MBXAUKRDSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-3-4-15(18)9-13(10-17)11(2)12-5-7-14(16)8-6-12/h5-8,10-11,13,17-18H,3-4,9H2,1-2H3/b17-10+,18-15+.
What are the key properties of 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine?
2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine has a molecular weight of 264.80 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine is sourced from PubChem (CID 174471070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).