1-[2-(2-aminoethyl)phenyl]butan-1-one

C12H17NO — CID 116577371

IUPAC1-[2-(2-aminoethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccccc1CCN
InChIInChI=1S/C12H17NO/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h3-4,6-7H,2,5,8-9,13H2,1H3
InChIKeyVMSISPBRXNDHAK-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-(2-aminoethyl)phenyl]butan-1-one

1-[2-(2-aminoethyl)phenyl]butan-1-one (PubChem CID 116577371) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]butan-1-one
PubChem CID116577371
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[2-(2-aminoethyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccccc1CCN
InChIInChI=1S/C12H17NO/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h3-4,6-7H,2,5,8-9,13H2,1H3
InChIKeyVMSISPBRXNDHAK-UHFFFAOYSA-N
XLogP2.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one
CID 106736494
1-[2-(2-aminoethyl)phenyl]-4-methylpentan-1-one
CID 116577339
1-(2-octadecylphenyl)butan-1-one
CID 174561443
1-[2-(2-aminoethyl)phenyl]-2-methoxyethanone
CID 116577397
1-[2-(2-aminoethyl)phenyl]-3-(4-methoxyphenyl)propan-1-one
CID 116577352
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
1-[2-(2-aminoethyl)phenyl]-3-cyclopentylpropan-1-one
CID 114193576
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889
1-[2-(2-aminoethyl)phenyl]-2-(2,6-dichlorophenyl)ethanone
CID 116577372
2-(2-aminoethyl)-N-propylsulfonylbenzamide
CID 103307395
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]butan-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]butan-1-one (CID 116577371) is 1-[2-(2-aminoethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]butan-1-one is CCCC(=O)c1ccccc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]butan-1-one?
The InChIKey is VMSISPBRXNDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h3-4,6-7H,2,5,8-9,13H2,1H3.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]butan-1-one?
1-[2-(2-aminoethyl)phenyl]butan-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.17, 5 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]butan-1-one is sourced from PubChem (CID 116577371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).