N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine

C26H39NO — CID 20544982

IUPACN,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine
SMILESCCN(CC)CCCCCCCCOc1ccccc1CCc1ccccc1
InChIInChI=1S/C26H39NO/c1-3-27(4-2)22-14-7-5-6-8-15-23-28-26-19-13-12-18-25(26)21-20-24-16-10-9-11-17-24/h9-13,16-19H,3-8,14-15,20-23H2,1-2H3
InChIKeyVHWIGADYEVWPSZ-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.53
Rot. Bonds15

About N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine

N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine (PubChem CID 20544982) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine
PubChem CID20544982
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC NameN,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine
SMILESCCN(CC)CCCCCCCCOc1ccccc1CCc1ccccc1
InChIInChI=1S/C26H39NO/c1-3-27(4-2)22-14-7-5-6-8-15-23-28-26-19-13-12-18-25(26)21-20-24-16-10-9-11-17-24/h9-13,16-19H,3-8,14-15,20-23H2,1-2H3
InChIKeyVHWIGADYEVWPSZ-UHFFFAOYSA-N
XLogP6.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
N,N-diethyl-5-(2-methylphenoxy)pentan-1-amine
CID 2058755
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
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CID 2232650
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 3055328
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine?
The IUPAC name of N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine (CID 20544982) is N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine.
What is the SMILES notation for N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine?
The canonical SMILES for N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine is CCN(CC)CCCCCCCCOc1ccccc1CCc1ccccc1.
What is the InChIKey of N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine?
The InChIKey is VHWIGADYEVWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO/c1-3-27(4-2)22-14-7-5-6-8-15-23-28-26-19-13-12-18-25(26)21-20-24-16-10-9-11-17-24/h9-13,16-19H,3-8,14-15,20-23H2,1-2H3.
What are the key properties of N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine?
N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine has a molecular weight of 381.60 g/mol, XLogP of 6.53, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine is sourced from PubChem (CID 20544982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).