5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine

C13H16ClN3 — CID 103565712

IUPAC5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine
SMILESCC1CC2(CN=C(N)N2c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClN3/c1-9-6-13(7-9)8-16-12(15)17(13)11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H2,15,16)
InChIKeyUYBNSMQFIFJBIH-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.64
Rot. Bonds1

About 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine

5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine (PubChem CID 103565712) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine
PubChem CID103565712
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine
SMILESCC1CC2(CN=C(N)N2c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClN3/c1-9-6-13(7-9)8-16-12(15)17(13)11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H2,15,16)
InChIKeyUYBNSMQFIFJBIH-UHFFFAOYSA-N
XLogP2.64
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine (CID 103565712) is 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine is CC1CC2(CN=C(N)N2c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine?
The InChIKey is UYBNSMQFIFJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-6-13(7-9)8-16-12(15)17(13)11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H2,15,16).
What are the key properties of 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine?
5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine has a molecular weight of 249.75 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-5,7-diazaspiro[3.4]oct-6-en-6-amine is sourced from PubChem (CID 103565712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).