4-(aminomethyl)-1-phenylhex-1-en-3-one

C13H17NO — CID 174415908

IUPAC4-(aminomethyl)-1-phenylhex-1-en-3-one
SMILESCCC(CN)C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-2-12(10-14)13(15)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10,14H2,1H3
InChIKeyPCFPPJVYKRTCNV-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.25
Rot. Bonds5

About 4-(aminomethyl)-1-phenylhex-1-en-3-one

4-(aminomethyl)-1-phenylhex-1-en-3-one (PubChem CID 174415908) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(aminomethyl)-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-phenylhex-1-en-3-one
PubChem CID174415908
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-(aminomethyl)-1-phenylhex-1-en-3-one
SMILESCCC(CN)C(=O)C=Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-2-12(10-14)13(15)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10,14H2,1H3
InChIKeyPCFPPJVYKRTCNV-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
(E)-3-phenylprop-2-enamide;1-phenylpropylbenzene
CID 142088142
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
CID 6515068
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
CID 44655272
(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
CID 6440190
3-ethyl-6-phenylhex-5-en-2-one
CID 76864530
phenyl 2-(aminomethyl)butanoate
CID 174556274

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-phenylhex-1-en-3-one?
The IUPAC name of 4-(aminomethyl)-1-phenylhex-1-en-3-one (CID 174415908) is 4-(aminomethyl)-1-phenylhex-1-en-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-phenylhex-1-en-3-one?
The canonical SMILES for 4-(aminomethyl)-1-phenylhex-1-en-3-one is CCC(CN)C(=O)C=Cc1ccccc1.
What is the InChIKey of 4-(aminomethyl)-1-phenylhex-1-en-3-one?
The InChIKey is PCFPPJVYKRTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-12(10-14)13(15)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10,14H2,1H3.
What are the key properties of 4-(aminomethyl)-1-phenylhex-1-en-3-one?
4-(aminomethyl)-1-phenylhex-1-en-3-one has a molecular weight of 203.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-phenylhex-1-en-3-one is sourced from PubChem (CID 174415908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).