N-(2-phenylethyl)heptadecan-1-amine oxide

C25H45NO — CID 122612686

IUPACN-(2-phenylethyl)heptadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCC[NH+]([O-])CCc1ccccc1
InChIInChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-26(27)24-22-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24H2,1H3
InChIKeyJKFOLBRNNHMICZ-UHFFFAOYSA-N
MW375.64 g/mol
LogP6.48
Rot. Bonds19

About N-(2-phenylethyl)heptadecan-1-amine oxide

N-(2-phenylethyl)heptadecan-1-amine oxide (PubChem CID 122612686) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is N-(2-phenylethyl)heptadecan-1-amine oxide.

Molecular Properties

Compound NameN-(2-phenylethyl)heptadecan-1-amine oxide
PubChem CID122612686
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC NameN-(2-phenylethyl)heptadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCC[NH+]([O-])CCc1ccccc1
InChIInChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-26(27)24-22-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24H2,1H3
InChIKeyJKFOLBRNNHMICZ-UHFFFAOYSA-N
XLogP6.48
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)undecan-1-amine oxide
CID 122613317
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
magnesium;ethane;heptylbenzene;bromide
CID 175337230
sodium;hydride;pentadecylbenzene
CID 173461904

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)heptadecan-1-amine oxide?
The IUPAC name of N-(2-phenylethyl)heptadecan-1-amine oxide (CID 122612686) is N-(2-phenylethyl)heptadecan-1-amine oxide.
What is the SMILES notation for N-(2-phenylethyl)heptadecan-1-amine oxide?
The canonical SMILES for N-(2-phenylethyl)heptadecan-1-amine oxide is CCCCCCCCCCCCCCCCC[NH+]([O-])CCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)heptadecan-1-amine oxide?
The InChIKey is JKFOLBRNNHMICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-26(27)24-22-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24H2,1H3.
What are the key properties of N-(2-phenylethyl)heptadecan-1-amine oxide?
N-(2-phenylethyl)heptadecan-1-amine oxide has a molecular weight of 375.64 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)heptadecan-1-amine oxide is sourced from PubChem (CID 122612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).