N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine

C29H54N2O — CID 46890174

IUPACN,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
SMILESCCCCN(CCCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIInChI=1S/C29H54N2O/c1-5-9-23-31(24-10-6-2)25-17-15-13-11-12-14-16-18-26-32-29-21-19-28(20-22-29)27-30(7-3)8-4/h19-22H,5-18,23-27H2,1-4H3
InChIKeyQYZYQXKFXIZEMC-UHFFFAOYSA-N
MW446.76 g/mol
LogP7.93
Rot. Bonds22

About N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine

N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine (PubChem CID 46890174) has the molecular formula C29H54N2O and a molecular weight of 446.76 g/mol. Its IUPAC name is N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
PubChem CID46890174
Molecular FormulaC29H54N2O
Molecular Weight446.76 g/mol
Exact Mass446.42
IUPAC NameN,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
SMILESCCCCN(CCCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIInChI=1S/C29H54N2O/c1-5-9-23-31(24-10-6-2)25-17-15-13-11-12-14-16-18-26-32-29-21-19-28(20-22-29)27-30(7-3)8-4/h19-22H,5-18,23-27H2,1-4H3
InChIKeyQYZYQXKFXIZEMC-UHFFFAOYSA-N
XLogP7.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 46890024
8-[4-(diethylaminomethyl)phenoxy]-N,N-diethyloctan-1-amine
CID 46890082
4-[4-(aminomethyl)phenoxy]-N,N-diethylbutan-1-amine
CID 21465327
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
N-ethyl-2-(2-fluorophenyl)-N-[(4-octoxyphenyl)methyl]ethanamine
CID 91080596
N-ethyl-N-[[4-(5-pyrrolidin-1-ylpentoxy)phenyl]methyl]ethanamine
CID 46890597
N'-ethyl-N'-[(4-propoxyphenyl)methyl]ethane-1,2-diamine
CID 114231048
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine?
The IUPAC name of N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine (CID 46890174) is N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine.
What is the SMILES notation for N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine?
The canonical SMILES for N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine is CCCCN(CCCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1.
What is the InChIKey of N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine?
The InChIKey is QYZYQXKFXIZEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O/c1-5-9-23-31(24-10-6-2)25-17-15-13-11-12-14-16-18-26-32-29-21-19-28(20-22-29)27-30(7-3)8-4/h19-22H,5-18,23-27H2,1-4H3.
What are the key properties of N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine?
N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine has a molecular weight of 446.76 g/mol, XLogP of 7.93, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine is sourced from PubChem (CID 46890174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).