N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

C25H40Cl2N2O — CID 17214463

IUPACN',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C25H38N2O.2ClH/c1-3-5-18-27(19-6-4-2)20-10-17-26-21-23-13-15-25(16-14-23)28-22-24-11-8-7-9-12-24;;/h7-9,11-16,26H,3-6,10,17-22H2,1-2H3;2*1H
InChIKeyAWZLGEQSDZVWTI-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.49
Rot. Bonds15

About N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214463) has the molecular formula C25H40Cl2N2O and a molecular weight of 455.51 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214463
Molecular FormulaC25H40Cl2N2O
Molecular Weight455.51 g/mol
Exact Mass454.25
IUPAC NameN',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C25H38N2O.2ClH/c1-3-5-18-27(19-6-4-2)20-10-17-26-21-23-13-15-25(16-14-23)28-22-24-11-8-7-9-12-24;;/h7-9,11-16,26H,3-6,10,17-22H2,1-2H3;2*1H
InChIKeyAWZLGEQSDZVWTI-UHFFFAOYSA-N
XLogP6.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride 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

N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214569
5-[(4-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211513
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214557
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (CID 17214463) is N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OCc2ccccc2)cc1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is AWZLGEQSDZVWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O.2ClH/c1-3-5-18-27(19-6-4-2)20-10-17-26-21-23-13-15-25(16-14-23)28-22-24-11-8-7-9-12-24;;/h7-9,11-16,26H,3-6,10,17-22H2,1-2H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 455.51 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).