3-amino-1-phenyloctadecan-1-one

C24H41NO — CID 54040118

IUPAC3-amino-1-phenyloctadecan-1-one
SMILESCCCCCCCCCCCCCCCC(N)CC(=O)c1ccccc1
InChIInChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21,25H2,1H3
InChIKeyLLSMJUOKYPQTPW-UHFFFAOYSA-N
MW359.60 g/mol
LogP7.07
Rot. Bonds17

About 3-amino-1-phenyloctadecan-1-one

3-amino-1-phenyloctadecan-1-one (PubChem CID 54040118) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 3-amino-1-phenyloctadecan-1-one.

Molecular Properties

Compound Name3-amino-1-phenyloctadecan-1-one
PubChem CID54040118
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name3-amino-1-phenyloctadecan-1-one
SMILESCCCCCCCCCCCCCCCC(N)CC(=O)c1ccccc1
InChIInChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21,25H2,1H3
InChIKeyLLSMJUOKYPQTPW-UHFFFAOYSA-N
XLogP7.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-phenylnonan-1-one
CID 22934266
3-hydroxy-1-phenyloctan-1-one
CID 11127809
2-aminodecyl benzoate
CID 141308993
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
3-chloro-1-phenylheptan-1-one
CID 11775823
1-phenylheptadecan-1-one
CID 577626
4-bromo-1-phenyldecan-1-one
CID 69172735
3-aminononanoic acid
CID 2832746
methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate
CID 54001617
methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate
CID 54442988
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-phenyloctadecan-1-one?
The IUPAC name of 3-amino-1-phenyloctadecan-1-one (CID 54040118) is 3-amino-1-phenyloctadecan-1-one.
What is the SMILES notation for 3-amino-1-phenyloctadecan-1-one?
The canonical SMILES for 3-amino-1-phenyloctadecan-1-one is CCCCCCCCCCCCCCCC(N)CC(=O)c1ccccc1.
What is the InChIKey of 3-amino-1-phenyloctadecan-1-one?
The InChIKey is LLSMJUOKYPQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21,25H2,1H3.
What are the key properties of 3-amino-1-phenyloctadecan-1-one?
3-amino-1-phenyloctadecan-1-one has a molecular weight of 359.60 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-phenyloctadecan-1-one is sourced from PubChem (CID 54040118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).