3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one

C13H18ClNO2 — CID 116607960

IUPAC3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
SMILESCCCC(N)CC(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-3-4-10(15)8-12(16)9-5-6-11(14)13(7-9)17-2/h5-7,10H,3-4,8,15H2,1-2H3
InChIKeyOOULRYGJVZQSEL-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.05
Rot. Bonds6

About 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one

3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one (PubChem CID 116607960) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
PubChem CID116607960
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
SMILESCCCC(N)CC(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-3-4-10(15)8-12(16)9-5-6-11(14)13(7-9)17-2/h5-7,10H,3-4,8,15H2,1-2H3
InChIKeyOOULRYGJVZQSEL-UHFFFAOYSA-N
XLogP3.05
TPSA52.32 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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
CID 116607978
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
3-amino-1-(3,4-dimethoxyphenyl)-5-methoxypentan-1-one
CID 103967344
1-(4-chloro-3-methoxyphenyl)-2-ethoxypentan-1-one
CID 116707900
1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
CID 156789863
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
3-amino-1-(3-fluorophenyl)hexan-1-one
CID 116607934

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one?
The IUPAC name of 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one (CID 116607960) is 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one is CCCC(N)CC(=O)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one?
The InChIKey is OOULRYGJVZQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-10(15)8-12(16)9-5-6-11(14)13(7-9)17-2/h5-7,10H,3-4,8,15H2,1-2H3.
What are the key properties of 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one?
3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one has a molecular weight of 255.75 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 116607960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).