1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one

C13H18ClNO2 — CID 94271591

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCNC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)15-7-6-12(16)11-8-10(14)4-5-13(11)17-3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyYTFMUAYBTZVJFE-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.92
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 94271591) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID94271591
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCNC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)15-7-6-12(16)11-8-10(14)4-5-13(11)17-3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyYTFMUAYBTZVJFE-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
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4-(5-chloro-2-methoxyphenyl)-N-(2,5-dimethoxyphenyl)-4-oxobutanamide
CID 108796947
2-(1-aminocyclobutyl)-1-(5-chloro-2-methoxyphenyl)ethanone
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CID 885064

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one (CID 94271591) is 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one is COc1ccc(Cl)cc1C(=O)CCNC(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is YTFMUAYBTZVJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)15-7-6-12(16)11-8-10(14)4-5-13(11)17-3/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one?
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 255.75 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 94271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).