N,N-diethyl-1-phenylmethoxyhexadecan-2-amine

C27H49NO — CID 24936445

IUPACN,N-diethyl-1-phenylmethoxyhexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(COCc1ccccc1)N(CC)CC
InChIInChI=1S/C27H49NO/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(28(5-2)6-3)25-29-24-26-21-18-17-19-22-26/h17-19,21-22,27H,4-16,20,23-25H2,1-3H3
InChIKeyQSTYZGFNBXBPDG-UHFFFAOYSA-N
MW403.70 g/mol
LogP8.00
Rot. Bonds20

About N,N-diethyl-1-phenylmethoxyhexadecan-2-amine

N,N-diethyl-1-phenylmethoxyhexadecan-2-amine (PubChem CID 24936445) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is N,N-diethyl-1-phenylmethoxyhexadecan-2-amine.

Molecular Properties

Compound NameN,N-diethyl-1-phenylmethoxyhexadecan-2-amine
PubChem CID24936445
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC NameN,N-diethyl-1-phenylmethoxyhexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(COCc1ccccc1)N(CC)CC
InChIInChI=1S/C27H49NO/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(28(5-2)6-3)25-29-24-26-21-18-17-19-22-26/h17-19,21-22,27H,4-16,20,23-25H2,1-3H3
InChIKeyQSTYZGFNBXBPDG-UHFFFAOYSA-N
XLogP8.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 58.00
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-phenylmethoxyhexadecan-2-amine?
The IUPAC name of N,N-diethyl-1-phenylmethoxyhexadecan-2-amine (CID 24936445) is N,N-diethyl-1-phenylmethoxyhexadecan-2-amine.
What is the SMILES notation for N,N-diethyl-1-phenylmethoxyhexadecan-2-amine?
The canonical SMILES for N,N-diethyl-1-phenylmethoxyhexadecan-2-amine is CCCCCCCCCCCCCCC(COCc1ccccc1)N(CC)CC.
What is the InChIKey of N,N-diethyl-1-phenylmethoxyhexadecan-2-amine?
The InChIKey is QSTYZGFNBXBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(28(5-2)6-3)25-29-24-26-21-18-17-19-22-26/h17-19,21-22,27H,4-16,20,23-25H2,1-3H3.
What are the key properties of N,N-diethyl-1-phenylmethoxyhexadecan-2-amine?
N,N-diethyl-1-phenylmethoxyhexadecan-2-amine has a molecular weight of 403.70 g/mol, XLogP of 8.00, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-phenylmethoxyhexadecan-2-amine is sourced from PubChem (CID 24936445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).