2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride

C14H20ClNO — CID 12678976

IUPAC2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESC=C(CNC(C)(C)C)C(=O)c1ccccc1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-11(10-15-14(2,3)4)13(16)12-8-6-5-7-9-12;/h5-9,15H,1,10H2,2-4H3;1H
InChIKeyOFWWWASDSATWOA-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.24
Rot. Bonds4

About 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride

2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride (PubChem CID 12678976) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
PubChem CID12678976
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESC=C(CNC(C)(C)C)C(=O)c1ccccc1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-11(10-15-14(2,3)4)13(16)12-8-6-5-7-9-12;/h5-9,15H,1,10H2,2-4H3;1H
InChIKeyOFWWWASDSATWOA-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.24
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

2-methylidene-1-phenylbutan-1-one
CID 11788458
3-benzoylbut-3-enoic acid
CID 12600140
methyl 3-benzoylbut-3-enoate
CID 10845850
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-iodo-3-methoxy-1,3-diphenylprop-2-en-1-one
CID 102130770
3-phenylbut-3-enoic acid
CID 10702134
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride (CID 12678976) is 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride is C=C(CNC(C)(C)C)C(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is OFWWWASDSATWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c1-11(10-15-14(2,3)4)13(16)12-8-6-5-7-9-12;/h5-9,15H,1,10H2,2-4H3;1H.
What are the key properties of 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 253.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 12678976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).