N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine

C16H28N6 — CID 135747549

IUPACN-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine
SMILESCCCCN(CCCC)CCC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C16H28N6/c1-3-5-9-22(10-6-4-2)11-7-8-17-15-14-16(19-12-18-14)21-13-20-15/h12-14H,3-11H2,1-2H3,(H,17,18,19,20,21)
InChIKeyKMDFHCHJLBPICR-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.12
Rot. Bonds10

About N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine

N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine (PubChem CID 135747549) has the molecular formula C16H28N6 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine
PubChem CID135747549
Molecular FormulaC16H28N6
Molecular Weight304.44 g/mol
Exact Mass304.24
IUPAC NameN-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine
SMILESCCCCN(CCCC)CCC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C16H28N6/c1-3-5-9-22(10-6-4-2)11-7-8-17-15-14-16(19-12-18-14)21-13-20-15/h12-14H,3-11H2,1-2H3,(H,17,18,19,20,21)
InChIKeyKMDFHCHJLBPICR-UHFFFAOYSA-N
XLogP2.12
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine (CID 135747549) is N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine is CCCCN(CCCC)CCC/N=C1\N=CNC2=NC=NC21.
What is the InChIKey of N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine?
The InChIKey is KMDFHCHJLBPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6/c1-3-5-9-22(10-6-4-2)11-7-8-17-15-14-16(19-12-18-14)21-13-20-15/h12-14H,3-11H2,1-2H3,(H,17,18,19,20,21).
What are the key properties of N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine?
N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine has a molecular weight of 304.44 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(3,5-dihydropurin-6-ylideneamino)propyl]butan-1-amine is sourced from PubChem (CID 135747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).