3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one

C13H19NO2 — CID 116606296

IUPAC3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
SMILESCOc1cccc(C(=O)CC(N)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)12(14)8-13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3
InChIKeyMXJRLPUCTNWVMN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.25
Rot. Bonds5

About 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one

3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one (PubChem CID 116606296) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
PubChem CID116606296
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
SMILESCOc1cccc(C(=O)CC(N)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)12(14)8-13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3
InChIKeyMXJRLPUCTNWVMN-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one?
The IUPAC name of 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one (CID 116606296) is 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one?
The canonical SMILES for 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one is COc1cccc(C(=O)CC(N)C(C)C)c1.
What is the InChIKey of 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one?
The InChIKey is MXJRLPUCTNWVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)12(14)8-13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12H,8,14H2,1-3H3.
What are the key properties of 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one?
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 116606296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).