3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one

C17H18ClNO3 — CID 110175511

IUPAC3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)cc(C(=O)CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO3/c1-22-16-9-13(8-15(20)10-16)17(21)6-7-19-11-12-2-4-14(18)5-3-12/h2-5,8-10,19-20H,6-7,11H2,1H3
InChIKeyVLQPSNLQKXYHRV-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.42
Rot. Bonds7

About 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one

3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one (PubChem CID 110175511) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one
PubChem CID110175511
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)cc(C(=O)CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO3/c1-22-16-9-13(8-15(20)10-16)17(21)6-7-19-11-12-2-4-14(18)5-3-12/h2-5,8-10,19-20H,6-7,11H2,1H3
InChIKeyVLQPSNLQKXYHRV-UHFFFAOYSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022433
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
3-(benzylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 53446398
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
CID 109021898
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
N-[(4-chlorophenyl)methyl]-3-(3-methoxyanilino)propanamide
CID 109021721
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19283982
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one (CID 110175511) is 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one is COc1cc(O)cc(C(=O)CCNCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one?
The InChIKey is VLQPSNLQKXYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-22-16-9-13(8-15(20)10-16)17(21)6-7-19-11-12-2-4-14(18)5-3-12/h2-5,8-10,19-20H,6-7,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one?
3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one has a molecular weight of 319.79 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-1-(3-hydroxy-5-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110175511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).