4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride

C21H32Cl2N2O2 — CID 135564251

IUPAC4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
SMILESCN(C)c1ccc(OCCCCCOc2ccc(N(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H30N2O2.2ClH/c1-22(2)18-8-12-20(13-9-18)24-16-6-5-7-17-25-21-14-10-19(11-15-21)23(3)4;;/h8-15H,5-7,16-17H2,1-4H3;2*1H
InChIKeyARWIFWBKZPGHCJ-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.29
Rot. Bonds10

About 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride

4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride (PubChem CID 135564251) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
PubChem CID135564251
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
SMILESCN(C)c1ccc(OCCCCCOc2ccc(N(C)C)cc2)cc1.Cl.Cl
InChIInChI=1S/C21H30N2O2.2ClH/c1-22(2)18-8-12-20(13-9-18)24-16-6-5-7-17-25-21-14-10-19(11-15-21)23(3)4;;/h8-15H,5-7,16-17H2,1-4H3;2*1H
InChIKeyARWIFWBKZPGHCJ-UHFFFAOYSA-N
XLogP5.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-N,N-dimethylaniline
CID 19782341
4-ethoxy-N,N-dimethylaniline
CID 3624890
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469
CID 154595634
CID 154595634
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
CID 42644262
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808
1-(6-chlorohexoxy)-4-ethoxybenzene
CID 63498933

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride?
The IUPAC name of 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride (CID 135564251) is 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride.
What is the SMILES notation for 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride?
The canonical SMILES for 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride is CN(C)c1ccc(OCCCCCOc2ccc(N(C)C)cc2)cc1.Cl.Cl.
What is the InChIKey of 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride?
The InChIKey is ARWIFWBKZPGHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.2ClH/c1-22(2)18-8-12-20(13-9-18)24-16-6-5-7-17-25-21-14-10-19(11-15-21)23(3)4;;/h8-15H,5-7,16-17H2,1-4H3;2*1H.
What are the key properties of 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride?
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride has a molecular weight of 415.41 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride is sourced from PubChem (CID 135564251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).