1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one

C16H16Cl2N2O — CID 87550829

IUPAC1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O/c1-2-3-15(21)11-4-6-14(7-5-11)19-9-12-8-13(17)10-20-16(12)18/h4-8,10,19H,2-3,9H2,1H3
InChIKeyHFFZFPHARIVNKD-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.98
Rot. Bonds6

About 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one

1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one (PubChem CID 87550829) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one
PubChem CID87550829
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O/c1-2-3-15(21)11-4-6-14(7-5-11)19-9-12-8-13(17)10-20-16(12)18/h4-8,10,19H,2-3,9H2,1H3
InChIKeyHFFZFPHARIVNKD-UHFFFAOYSA-N
XLogP4.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
CID 68724492
1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one
CID 68722266
1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722977
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
N-(4-butanoylphenyl)-4-chlorobenzenesulfonamide
CID 3727676
1-[4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylamino]phenyl]butan-1-one
CID 68721708
1-[4-(propan-2-ylamino)phenyl]butan-1-one
CID 18723683
4-[(2,5-dichlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 103696962
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-[4-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methylamino]phenyl]butan-1-one
CID 68723925
1-[4-[[4-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylamino]phenyl]butan-1-one
CID 68724128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one (CID 87550829) is 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cc(Cl)cnc2Cl)cc1.
What is the InChIKey of 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one?
The InChIKey is HFFZFPHARIVNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c1-2-3-15(21)11-4-6-14(7-5-11)19-9-12-8-13(17)10-20-16(12)18/h4-8,10,19H,2-3,9H2,1H3.
What are the key properties of 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one?
1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one has a molecular weight of 323.22 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dichloro-3-pyridinyl)methylamino]phenyl]butan-1-one is sourced from PubChem (CID 87550829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).