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

C16H16ClNO2 — CID 116605537

IUPAC3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H16ClNO2/c1-20-16-9-5-12(17)10-14(16)15(19)8-4-11-2-6-13(18)7-3-11/h2-3,5-7,9-10H,4,8,18H2,1H3
InChIKeyGTPHKSUNSCZPBL-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.75
Rot. Bonds5

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

3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one (PubChem CID 116605537) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one
PubChem CID116605537
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C16H16ClNO2/c1-20-16-9-5-12(17)10-14(16)15(19)8-4-11-2-6-13(18)7-3-11/h2-3,5-7,9-10H,4,8,18H2,1H3
InChIKeyGTPHKSUNSCZPBL-UHFFFAOYSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198
3-(4-aminophenyl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 28713135
1-(5-chloro-2-methoxyphenyl)hexan-1-one
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1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
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5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
1-(5-iodo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 43339718
[1-(4-aminophenyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116611778
1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
CID 114964917
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one (CID 116605537) is 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one is COc1ccc(Cl)cc1C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one?
The InChIKey is GTPHKSUNSCZPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-20-16-9-5-12(17)10-14(16)15(19)8-4-11-2-6-13(18)7-3-11/h2-3,5-7,9-10H,4,8,18H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one?
3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one has a molecular weight of 289.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 116605537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).