2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine

C15H31N3 — CID 166981033

IUPAC2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESCCC(C)CC(CC)CN1CC2CN(N)CC2C1
InChIInChI=1S/C15H31N3/c1-4-12(3)6-13(5-2)7-17-8-14-10-18(16)11-15(14)9-17/h12-15H,4-11,16H2,1-3H3
InChIKeySPVNVPCODCLZES-UHFFFAOYSA-N
MW253.43 g/mol
LogP2.19
Rot. Bonds6

About 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine

2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (PubChem CID 166981033) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.

Molecular Properties

Compound Name2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
PubChem CID166981033
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESCCC(C)CC(CC)CN1CC2CN(N)CC2C1
InChIInChI=1S/C15H31N3/c1-4-12(3)6-13(5-2)7-17-8-14-10-18(16)11-15(14)9-17/h12-15H,4-11,16H2,1-3H3
InChIKeySPVNVPCODCLZES-UHFFFAOYSA-N
XLogP2.19
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The IUPAC name of 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (CID 166981033) is 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.
What is the SMILES notation for 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The canonical SMILES for 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is CCC(C)CC(CC)CN1CC2CN(N)CC2C1.
What is the InChIKey of 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The InChIKey is SPVNVPCODCLZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-4-12(3)6-13(5-2)7-17-8-14-10-18(16)11-15(14)9-17/h12-15H,4-11,16H2,1-3H3.
What are the key properties of 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine has a molecular weight of 253.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is sourced from PubChem (CID 166981033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).