3-octylpyren-1-amine

C24H27N — CID 87887098

IUPAC3-octylpyren-1-amine
SMILESCCCCCCCCc1cc(N)c2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H27N/c1-2-3-4-5-6-7-9-19-16-22(25)21-15-13-18-11-8-10-17-12-14-20(19)24(21)23(17)18/h8,10-16H,2-7,9,25H2,1H3
InChIKeySBEQMOOGZIJVQG-UHFFFAOYSA-N
MW329.49 g/mol
LogP7.07
Rot. Bonds7

About 3-octylpyren-1-amine

3-octylpyren-1-amine (PubChem CID 87887098) has the molecular formula C24H27N and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-octylpyren-1-amine.

Molecular Properties

Compound Name3-octylpyren-1-amine
PubChem CID87887098
Molecular FormulaC24H27N
Molecular Weight329.49 g/mol
Exact Mass329.21
IUPAC Name3-octylpyren-1-amine
SMILESCCCCCCCCc1cc(N)c2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H27N/c1-2-3-4-5-6-7-9-19-16-22(25)21-15-13-18-11-8-10-17-12-14-20(19)24(21)23(17)18/h8,10-16H,2-7,9,25H2,1H3
InChIKeySBEQMOOGZIJVQG-UHFFFAOYSA-N
XLogP7.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-hexylpyren-1-amine
CID 87887470
1-hexadecylpyrene
CID 12966317
2-hexylpyren-1-amine
CID 87887526
10-decylpyren-1-amine
CID 87887464
1,6-dioctadecylpyrene
CID 59510038
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1,2,3,4-tetraoctylpyrene
CID 149434411
1-hexylbenzo[a]pyrene
CID 139846085
2-undecylnaphthalene-1,4-diamine
CID 151031394
1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 71339043
2-hexadecylnaphthalen-1-amine
CID 57354886

Frequently Asked Questions

What is the IUPAC name of 3-octylpyren-1-amine?
The IUPAC name of 3-octylpyren-1-amine (CID 87887098) is 3-octylpyren-1-amine.
What is the SMILES notation for 3-octylpyren-1-amine?
The canonical SMILES for 3-octylpyren-1-amine is CCCCCCCCc1cc(N)c2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-octylpyren-1-amine?
The InChIKey is SBEQMOOGZIJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N/c1-2-3-4-5-6-7-9-19-16-22(25)21-15-13-18-11-8-10-17-12-14-20(19)24(21)23(17)18/h8,10-16H,2-7,9,25H2,1H3.
What are the key properties of 3-octylpyren-1-amine?
3-octylpyren-1-amine has a molecular weight of 329.49 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylpyren-1-amine is sourced from PubChem (CID 87887098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).