1-amino-2-phenylhexan-3-one

C12H17NO — CID 116566947

IUPAC1-amino-2-phenylhexan-3-one
SMILESCCCC(=O)C(CN)c1ccccc1
InChIInChI=1S/C12H17NO/c1-2-6-12(14)11(9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3
InChIKeyDMQPTMLFHPXWNQ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.10
Rot. Bonds5

About 1-amino-2-phenylhexan-3-one

1-amino-2-phenylhexan-3-one (PubChem CID 116566947) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-amino-2-phenylhexan-3-one.

Molecular Properties

Compound Name1-amino-2-phenylhexan-3-one
PubChem CID116566947
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-amino-2-phenylhexan-3-one
SMILESCCCC(=O)C(CN)c1ccccc1
InChIInChI=1S/C12H17NO/c1-2-6-12(14)11(9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3
InChIKeyDMQPTMLFHPXWNQ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-2-phenylundecan-3-one
CID 116566909
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
1-methoxy-2-phenylhexan-3-one
CID 103466352
1-amino-4-ethyl-2-phenylhexan-3-one
CID 116567120
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
3-amino-N,N-diethyl-2-phenylpropanamide
CID 62876932
4-amino-3-phenyl-1-pyridin-4-ylbutan-2-one
CID 116567147
(2S)-3-amino-N,N-dimethyl-2-phenylpropanamide
CID 94888711
3-phenyltetradecan-4-one
CID 114968845
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752
3-amino-N-butan-2-yl-N-methyl-2-phenylpropanamide
CID 62879219
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenylhexan-3-one?
The IUPAC name of 1-amino-2-phenylhexan-3-one (CID 116566947) is 1-amino-2-phenylhexan-3-one.
What is the SMILES notation for 1-amino-2-phenylhexan-3-one?
The canonical SMILES for 1-amino-2-phenylhexan-3-one is CCCC(=O)C(CN)c1ccccc1.
What is the InChIKey of 1-amino-2-phenylhexan-3-one?
The InChIKey is DMQPTMLFHPXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-6-12(14)11(9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3.
What are the key properties of 1-amino-2-phenylhexan-3-one?
1-amino-2-phenylhexan-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenylhexan-3-one is sourced from PubChem (CID 116566947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).