1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one

C16H17ClN2O2 — CID 165039286

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)Cc1ccc(N)c(N)c1
InChIInChI=1S/C16H17ClN2O2/c1-21-16-5-3-12(17)8-11(16)9-13(20)6-10-2-4-14(18)15(19)7-10/h2-5,7-8H,6,9,18-19H2,1H3
InChIKeyNWFOTOWWCIIPMD-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.87
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one

1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one (PubChem CID 165039286) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
PubChem CID165039286
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)Cc1ccc(N)c(N)c1
InChIInChI=1S/C16H17ClN2O2/c1-21-16-5-3-12(17)8-11(16)9-13(20)6-10-2-4-14(18)15(19)7-10/h2-5,7-8H,6,9,18-19H2,1H3
InChIKeyNWFOTOWWCIIPMD-UHFFFAOYSA-N
XLogP2.87
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
1-[4-(2-aminoethyl)phenyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116577590
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
1-(3,4-difluorophenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965782
1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
CID 165029394
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(1-aminocyclopropyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116576466
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one (CID 165039286) is 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one is COc1ccc(Cl)cc1CC(=O)Cc1ccc(N)c(N)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one?
The InChIKey is NWFOTOWWCIIPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-21-16-5-3-12(17)8-11(16)9-13(20)6-10-2-4-14(18)15(19)7-10/h2-5,7-8H,6,9,18-19H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one?
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one has a molecular weight of 304.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one is sourced from PubChem (CID 165039286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).