N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C32H53ClN4O — CID 19930261

IUPACN-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cc(Cl)cc(CNCCCN(C)C)c1OCCCCCCCCc1ccccc1
InChIInChI=1S/C32H53ClN4O/c1-36(2)21-14-19-34-26-29-24-31(33)25-30(27-35-20-15-22-37(3)4)32(29)38-23-13-8-6-5-7-10-16-28-17-11-9-12-18-28/h9,11-12,17-18,24-25,34-35H,5-8,10,13-16,19-23,26-27H2,1-4H3
InChIKeyUQRWANOOUPIJOV-UHFFFAOYSA-N
MW545.26 g/mol
LogP6.38
Rot. Bonds22

About N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 19930261) has the molecular formula C32H53ClN4O and a molecular weight of 545.26 g/mol. Its IUPAC name is N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID19930261
Molecular FormulaC32H53ClN4O
Molecular Weight545.26 g/mol
Exact Mass544.39
IUPAC NameN-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cc(Cl)cc(CNCCCN(C)C)c1OCCCCCCCCc1ccccc1
InChIInChI=1S/C32H53ClN4O/c1-36(2)21-14-19-34-26-29-24-31(33)25-30(27-35-20-15-22-37(3)4)32(29)38-23-13-8-6-5-7-10-16-28-17-11-9-12-18-28/h9,11-12,17-18,24-25,34-35H,5-8,10,13-16,19-23,26-27H2,1-4H3
InChIKeyUQRWANOOUPIJOV-UHFFFAOYSA-N
XLogP6.38
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-[8-(4-methoxyphenyl)octoxy]-5-methylphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 22354350
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 35697888
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde
CID 19930257
N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine
CID 146687225
N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789
2-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methylamino]ethanol
CID 92928362
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 19930261) is N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1cc(Cl)cc(CNCCCN(C)C)c1OCCCCCCCCc1ccccc1.
What is the InChIKey of N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UQRWANOOUPIJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53ClN4O/c1-36(2)21-14-19-34-26-29-24-31(33)25-30(27-35-20-15-22-37(3)4)32(29)38-23-13-8-6-5-7-10-16-28-17-11-9-12-18-28/h9,11-12,17-18,24-25,34-35H,5-8,10,13-16,19-23,26-27H2,1-4H3.
What are the key properties of N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 545.26 g/mol, XLogP of 6.38, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 19930261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).