N,N'-bis(3-phenylphenyl)propane-1,3-diamine

C27H26N2 — CID 22968041

IUPACN,N'-bis(3-phenylphenyl)propane-1,3-diamine
SMILESc1ccc(-c2cccc(NCCCNc3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C27H26N2/c1-3-10-22(11-4-1)24-14-7-16-26(20-24)28-18-9-19-29-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-8,10-17,20-21,28-29H,9,18-19H2
InChIKeyFKNBADMOUXZTAN-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.93
Rot. Bonds8

About N,N'-bis(3-phenylphenyl)propane-1,3-diamine

N,N'-bis(3-phenylphenyl)propane-1,3-diamine (PubChem CID 22968041) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N,N'-bis(3-phenylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(3-phenylphenyl)propane-1,3-diamine
PubChem CID22968041
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC NameN,N'-bis(3-phenylphenyl)propane-1,3-diamine
SMILESc1ccc(-c2cccc(NCCCNc3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C27H26N2/c1-3-10-22(11-4-1)24-14-7-16-26(20-24)28-18-9-19-29-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-8,10-17,20-21,28-29H,9,18-19H2
InChIKeyFKNBADMOUXZTAN-UHFFFAOYSA-N
XLogP6.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-phenylphenyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(3-phenylphenyl)propane-1,3-diamine (CID 22968041) is N,N'-bis(3-phenylphenyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(3-phenylphenyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(3-phenylphenyl)propane-1,3-diamine is c1ccc(-c2cccc(NCCCNc3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of N,N'-bis(3-phenylphenyl)propane-1,3-diamine?
The InChIKey is FKNBADMOUXZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-3-10-22(11-4-1)24-14-7-16-26(20-24)28-18-9-19-29-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-8,10-17,20-21,28-29H,9,18-19H2.
What are the key properties of N,N'-bis(3-phenylphenyl)propane-1,3-diamine?
N,N'-bis(3-phenylphenyl)propane-1,3-diamine has a molecular weight of 378.52 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-phenylphenyl)propane-1,3-diamine is sourced from PubChem (CID 22968041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).