4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one

C17H19NO2 — CID 82541862

IUPAC4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one
SMILESCC(=O)CCc1cccc(-c2cccc(C(N)O)c2)c1
InChIInChI=1S/C17H19NO2/c1-12(19)8-9-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(18)20/h2-7,10-11,17,20H,8-9,18H2,1H3
InChIKeyIBLYTZBMBRIOLS-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.82
Rot. Bonds5

About 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one

4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one (PubChem CID 82541862) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one
PubChem CID82541862
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one
SMILESCC(=O)CCc1cccc(-c2cccc(C(N)O)c2)c1
InChIInChI=1S/C17H19NO2/c1-12(19)8-9-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(18)20/h2-7,10-11,17,20H,8-9,18H2,1H3
InChIKeyIBLYTZBMBRIOLS-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-difluorophenyl)phenyl]butan-2-one
CID 82541152
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
4-[3-(2,3-dichlorophenyl)phenyl]butan-2-one
CID 82540744
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
4-(3-quinolin-6-ylphenyl)butan-2-one
CID 82540933
4-[3-[2-(trifluoromethyl)phenyl]phenyl]butan-2-one
CID 82540770
3-(3-oxobutyl)benzaldehyde
CID 11137650
1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
CID 82541874
4-[3-(2-methoxy-5-methylphenyl)phenyl]butan-2-one
CID 82541048
(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one?
The IUPAC name of 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one (CID 82541862) is 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one.
What is the SMILES notation for 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one?
The canonical SMILES for 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one is CC(=O)CCc1cccc(-c2cccc(C(N)O)c2)c1.
What is the InChIKey of 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one?
The InChIKey is IBLYTZBMBRIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12(19)8-9-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(18)20/h2-7,10-11,17,20H,8-9,18H2,1H3.
What are the key properties of 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one?
4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one has a molecular weight of 269.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one is sourced from PubChem (CID 82541862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).