4-ethyl-3-pyren-1-ylaniline

C24H19N — CID 163459377

IUPAC4-ethyl-3-pyren-1-ylaniline
SMILESCCc1ccc(N)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H19N/c1-2-15-8-11-19(25)14-22(15)20-12-9-18-7-6-16-4-3-5-17-10-13-21(20)24(18)23(16)17/h3-14H,2,25H2,1H3
InChIKeyBNHAAFAJPUBKCP-UHFFFAOYSA-N
MW321.42 g/mol
LogP6.40
Rot. Bonds2

About 4-ethyl-3-pyren-1-ylaniline

4-ethyl-3-pyren-1-ylaniline (PubChem CID 163459377) has the molecular formula C24H19N and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-ethyl-3-pyren-1-ylaniline.

Molecular Properties

Compound Name4-ethyl-3-pyren-1-ylaniline
PubChem CID163459377
Molecular FormulaC24H19N
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC Name4-ethyl-3-pyren-1-ylaniline
SMILESCCc1ccc(N)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H19N/c1-2-15-8-11-19(25)14-22(15)20-12-9-18-7-6-16-4-3-5-17-10-13-21(20)24(18)23(16)17/h3-14H,2,25H2,1H3
InChIKeyBNHAAFAJPUBKCP-UHFFFAOYSA-N
XLogP6.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-pyren-4-ylpyrene
CID 71343129
ethyl 2-pyren-1-ylbenzoate
CID 58219965
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1,2,3,4-tetraethylpyrene
CID 123156770
1-ethylnaphthalene;pyrene
CID 174849884
1-[4-(10-phenylanthracen-9-yl)-2,5-dipropylphenyl]pyrene
CID 171415214
1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
CID 23529986
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-pyren-1-ylaniline?
The IUPAC name of 4-ethyl-3-pyren-1-ylaniline (CID 163459377) is 4-ethyl-3-pyren-1-ylaniline.
What is the SMILES notation for 4-ethyl-3-pyren-1-ylaniline?
The canonical SMILES for 4-ethyl-3-pyren-1-ylaniline is CCc1ccc(N)cc1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-ethyl-3-pyren-1-ylaniline?
The InChIKey is BNHAAFAJPUBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N/c1-2-15-8-11-19(25)14-22(15)20-12-9-18-7-6-16-4-3-5-17-10-13-21(20)24(18)23(16)17/h3-14H,2,25H2,1H3.
What are the key properties of 4-ethyl-3-pyren-1-ylaniline?
4-ethyl-3-pyren-1-ylaniline has a molecular weight of 321.42 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-pyren-1-ylaniline is sourced from PubChem (CID 163459377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).