1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine

C14H19BrN4 — CID 114502282

IUPAC1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine
SMILESCC1CNCCC12CN=C(N)N2c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4/c1-10-8-17-7-6-14(10)9-18-13(16)19(14)12-4-2-11(15)3-5-12/h2-5,10,17H,6-9H2,1H3,(H2,16,18)
InChIKeyVPBYNCKZVKCOIJ-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.95
Rot. Bonds1

About 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine

1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine (PubChem CID 114502282) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine
PubChem CID114502282
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine
SMILESCC1CNCCC12CN=C(N)N2c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4/c1-10-8-17-7-6-14(10)9-18-13(16)19(14)12-4-2-11(15)3-5-12/h2-5,10,17H,6-9H2,1H3,(H2,16,18)
InChIKeyVPBYNCKZVKCOIJ-UHFFFAOYSA-N
XLogP1.95
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine?
The IUPAC name of 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine (CID 114502282) is 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine is CC1CNCCC12CN=C(N)N2c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine?
The InChIKey is VPBYNCKZVKCOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-10-8-17-7-6-14(10)9-18-13(16)19(14)12-4-2-11(15)3-5-12/h2-5,10,17H,6-9H2,1H3,(H2,16,18).
What are the key properties of 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine?
1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine has a molecular weight of 323.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine is sourced from PubChem (CID 114502282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).