1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one

C16H23NO — CID 107010889

IUPAC1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccccc1CCN
InChIInChI=1S/C16H23NO/c1-2-3-4-5-6-11-16(18)15-10-8-7-9-14(15)12-13-17/h2,7-10H,1,3-6,11-13,17H2
InChIKeyKSCLLTOQSUOOQW-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.51
Rot. Bonds9

About 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one

1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one (PubChem CID 107010889) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
PubChem CID107010889
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccccc1CCN
InChIInChI=1S/C16H23NO/c1-2-3-4-5-6-11-16(18)15-10-8-7-9-14(15)12-13-17/h2,7-10H,1,3-6,11-13,17H2
InChIKeyKSCLLTOQSUOOQW-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
1-[2-(2-aminoethyl)phenyl]-4-methylpentan-1-one
CID 116577339
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
1-pent-4-enyl-2-prop-1-en-2-ylbenzene
CID 143278192
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
1-[2-(2-aminoethyl)phenyl]-3-cyclopentylpropan-1-one
CID 114193576
1-[2-(2-aminoethyl)phenyl]-2-methoxyethanone
CID 116577397
1-[2-(2-aminoethyl)phenyl]-3-(4-methoxyphenyl)propan-1-one
CID 116577352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one (CID 107010889) is 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one is C=CCCCCCC(=O)c1ccccc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one?
The InChIKey is KSCLLTOQSUOOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-3-4-5-6-11-16(18)15-10-8-7-9-14(15)12-13-17/h2,7-10H,1,3-6,11-13,17H2.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one?
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one is sourced from PubChem (CID 107010889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).