N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride

C25H39Cl3N2O — CID 17214557

IUPACN',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OCc2ccccc2Cl)c1.Cl.Cl
InChIInChI=1S/C25H37ClN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-22-11-9-13-24(19-22)29-21-23-12-7-8-14-25(23)26;;/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3;2*1H
InChIKeyOISFNMYKBJZEEI-UHFFFAOYSA-N
MW489.96 g/mol
LogP7.14
Rot. Bonds15

About N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214557) has the molecular formula C25H39Cl3N2O and a molecular weight of 489.96 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214557
Molecular FormulaC25H39Cl3N2O
Molecular Weight489.96 g/mol
Exact Mass488.21
IUPAC NameN',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OCc2ccccc2Cl)c1.Cl.Cl
InChIInChI=1S/C25H37ClN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-22-11-9-13-24(19-22)29-21-23-12-7-8-14-25(23)26;;/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3;2*1H
InChIKeyOISFNMYKBJZEEI-UHFFFAOYSA-N
XLogP7.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290892
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214569
1-[3-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 17290694
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291308
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292552
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721454
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 39368953

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (CID 17214557) is N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cccc(OCc2ccccc2Cl)c1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is OISFNMYKBJZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-10-15-27-20-22-11-9-13-24(19-22)29-21-23-12-7-8-14-25(23)26;;/h7-9,11-14,19,27H,3-6,10,15-18,20-21H2,1-2H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 489.96 g/mol, XLogP of 7.14, 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-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).