N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine

C28H36N2O — CID 10502049

IUPACN'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine
SMILESc1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H36N2O/c1-4-13-25(14-5-1)15-12-22-29-20-10-11-21-30-23-24-31-28(26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,13-14,16-19,28-30H,10-12,15,20-24H2
InChIKeyDKFCKRNSTGLFQA-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.38
Rot. Bonds15

About N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine

N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine (PubChem CID 10502049) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine
PubChem CID10502049
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC NameN'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine
SMILESc1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H36N2O/c1-4-13-25(14-5-1)15-12-22-29-20-10-11-21-30-23-24-31-28(26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,13-14,16-19,28-30H,10-12,15,20-24H2
InChIKeyDKFCKRNSTGLFQA-UHFFFAOYSA-N
XLogP5.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine?
The IUPAC name of N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine (CID 10502049) is N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine.
What is the SMILES notation for N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine?
The canonical SMILES for N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine is c1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine?
The InChIKey is DKFCKRNSTGLFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-4-13-25(14-5-1)15-12-22-29-20-10-11-21-30-23-24-31-28(26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,13-14,16-19,28-30H,10-12,15,20-24H2.
What are the key properties of N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine?
N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine has a molecular weight of 416.61 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzhydryloxyethyl)-N-(3-phenylpropyl)butane-1,4-diamine is sourced from PubChem (CID 10502049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).