2,3-diethylaniline;pyrene

C26H25N — CID 18406401

IUPAC2,3-diethylaniline;pyrene
SMILESCCc1cccc(N)c1CC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H15N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-6-5-7-10(11)9(8)4-2/h1-10H;5-7H,3-4,11H2,1-2H3
InChIKeyDWSNTBXYGXHGRN-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.98
Rot. Bonds2

About 2,3-diethylaniline;pyrene

2,3-diethylaniline;pyrene (PubChem CID 18406401) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is 2,3-diethylaniline;pyrene.

Molecular Properties

Compound Name2,3-diethylaniline;pyrene
PubChem CID18406401
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name2,3-diethylaniline;pyrene
SMILESCCc1cccc(N)c1CC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H15N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-6-5-7-10(11)9(8)4-2/h1-10H;5-7H,3-4,11H2,1-2H3
InChIKeyDWSNTBXYGXHGRN-UHFFFAOYSA-N
XLogP6.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.98
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'}

Analyze 2,3-diethylaniline;pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-2-ethylphenyl)acetic acid
CID 91873822
1-ethylnaphthalene;pyrene
CID 174849884
2-ethylaniline;propane
CID 143529464
ethane;2-ethylaniline
CID 90841248
2-(3-amino-2-ethylphenyl)ethyl acetate
CID 174410816
azane;propane;pyrene
CID 87370632
3-ethyl-2-methylaniline
CID 19879636
1-ethylpyrene;propane
CID 144711239
1-ethylpyrene;methane
CID 142201759
3-amino-2-ethylbenzaldehyde
CID 22259616
1,2,3,4-tetraethylpyrene
CID 123156770
1-ethyl-9-methylidenephenalene
CID 149380156

Frequently Asked Questions

What is the IUPAC name of 2,3-diethylaniline;pyrene?
The IUPAC name of 2,3-diethylaniline;pyrene (CID 18406401) is 2,3-diethylaniline;pyrene.
What is the SMILES notation for 2,3-diethylaniline;pyrene?
The canonical SMILES for 2,3-diethylaniline;pyrene is CCc1cccc(N)c1CC.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2,3-diethylaniline;pyrene?
The InChIKey is DWSNTBXYGXHGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C10H15N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-6-5-7-10(11)9(8)4-2/h1-10H;5-7H,3-4,11H2,1-2H3.
What are the key properties of 2,3-diethylaniline;pyrene?
2,3-diethylaniline;pyrene has a molecular weight of 351.49 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylaniline;pyrene is sourced from PubChem (CID 18406401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).