N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine

C26H50N4 — CID 146687225

IUPACN-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine
SMILESCN(C)CCCCCCCNCc1cccc(CCCCCNCCCN(C)C)c1
InChIInChI=1S/C26H50N4/c1-29(2)21-12-7-5-6-10-19-28-24-26-17-13-16-25(23-26)15-9-8-11-18-27-20-14-22-30(3)4/h13,16-17,23,27-28H,5-12,14-15,18-22,24H2,1-4H3
InChIKeyPSZVFGRYKKUXIF-UHFFFAOYSA-N
MW418.71 g/mol
LogP4.54
Rot. Bonds20

About N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine

N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine (PubChem CID 146687225) has the molecular formula C26H50N4 and a molecular weight of 418.71 g/mol. Its IUPAC name is N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine.

Molecular Properties

Compound NameN-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine
PubChem CID146687225
Molecular FormulaC26H50N4
Molecular Weight418.71 g/mol
Exact Mass418.40
IUPAC NameN-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine
SMILESCN(C)CCCCCCCNCc1cccc(CCCCCNCCCN(C)C)c1
InChIInChI=1S/C26H50N4/c1-29(2)21-12-7-5-6-10-19-28-24-26-17-13-16-25(23-26)15-9-8-11-18-27-20-14-22-30(3)4/h13,16-17,23,27-28H,5-12,14-15,18-22,24H2,1-4H3
InChIKeyPSZVFGRYKKUXIF-UHFFFAOYSA-N
XLogP4.54
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentan-1-amine
CID 172845275
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
[3-[(4-phenylbutylamino)methyl]phenyl]methanol
CID 107230381
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 19930261
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine?
The IUPAC name of N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine (CID 146687225) is N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine.
What is the SMILES notation for N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine?
The canonical SMILES for N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine is CN(C)CCCCCCCNCc1cccc(CCCCCNCCCN(C)C)c1.
What is the InChIKey of N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine?
The InChIKey is PSZVFGRYKKUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4/c1-29(2)21-12-7-5-6-10-19-28-24-26-17-13-16-25(23-26)15-9-8-11-18-27-20-14-22-30(3)4/h13,16-17,23,27-28H,5-12,14-15,18-22,24H2,1-4H3.
What are the key properties of N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine?
N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine has a molecular weight of 418.71 g/mol, XLogP of 4.54, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[3-(dimethylamino)propylamino]pentyl]phenyl]methyl]-N',N'-dimethylheptane-1,7-diamine is sourced from PubChem (CID 146687225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).