3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one

C13H16ClNO2 — CID 116608850

IUPAC3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CC(N)C1CC1
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-9(14)6-10(13)12(16)7-11(15)8-2-3-8/h4-6,8,11H,2-3,7,15H2,1H3
InChIKeyWOABCZWILQXMGV-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.66
Rot. Bonds5

About 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one

3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one (PubChem CID 116608850) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one
PubChem CID116608850
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CC(N)C1CC1
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-9(14)6-10(13)12(16)7-11(15)8-2-3-8/h4-6,8,11H,2-3,7,15H2,1H3
InChIKeyWOABCZWILQXMGV-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one?
The IUPAC name of 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one (CID 116608850) is 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one.
What is the SMILES notation for 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one?
The canonical SMILES for 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one is COc1ccc(Cl)cc1C(=O)CC(N)C1CC1.
What is the InChIKey of 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one?
The InChIKey is WOABCZWILQXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13-5-4-9(14)6-10(13)12(16)7-11(15)8-2-3-8/h4-6,8,11H,2-3,7,15H2,1H3.
What are the key properties of 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one?
3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one has a molecular weight of 253.73 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one is sourced from PubChem (CID 116608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).