3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one

C13H18ClNO2 — CID 117392852

IUPAC3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one
SMILESCOc1cc(C(C)C)c(Cl)cc1C(=O)CCN
InChIInChI=1S/C13H18ClNO2/c1-8(2)9-7-13(17-3)10(6-11(9)14)12(16)4-5-15/h6-8H,4-5,15H2,1-3H3
InChIKeyULTDMDNNTBUVMZ-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.00
Rot. Bonds5

About 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one

3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one (PubChem CID 117392852) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one
PubChem CID117392852
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one
SMILESCOc1cc(C(C)C)c(Cl)cc1C(=O)CCN
InChIInChI=1S/C13H18ClNO2/c1-8(2)9-7-13(17-3)10(6-11(9)14)12(16)4-5-15/h6-8H,4-5,15H2,1-3H3
InChIKeyULTDMDNNTBUVMZ-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
CID 117401274
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
2-amino-1-(2-chloro-5,6-dimethoxy-3-propan-2-ylphenyl)ethanone
CID 117432238
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one (CID 117392852) is 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one is COc1cc(C(C)C)c(Cl)cc1C(=O)CCN.
What is the InChIKey of 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one?
The InChIKey is ULTDMDNNTBUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(2)9-7-13(17-3)10(6-11(9)14)12(16)4-5-15/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one?
3-amino-1-(5-chloro-2-methoxy-4-propan-2-ylphenyl)propan-1-one has a molecular weight of 255.74 g/mol, XLogP of 3.00, 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-methoxy-4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 117392852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).