3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one

C15H23NO2 — CID 116556836

IUPAC3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1cc(C)ccc1OC
InChIInChI=1S/C15H23NO2/c1-4-5-6-13(16)14(17)10-12-9-11(2)7-8-15(12)18-3/h7-9,13H,4-6,10,16H2,1-3H3
InChIKeySCWFXFGNJODVHE-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.63
Rot. Bonds7

About 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one

3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one (PubChem CID 116556836) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
PubChem CID116556836
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1cc(C)ccc1OC
InChIInChI=1S/C15H23NO2/c1-4-5-6-13(16)14(17)10-12-9-11(2)7-8-15(12)18-3/h7-9,13H,4-6,10,16H2,1-3H3
InChIKeySCWFXFGNJODVHE-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 79495074
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 114965728
1-(2-methoxy-5-methylphenyl)undecan-2-amine
CID 115826519
3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
CID 116611554
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
1-(2-methoxy-5-methylphenyl)decan-2-ol
CID 115781450
N-[(2-methoxy-5-methylphenyl)methyl]hexan-2-amine
CID 62199273
3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116584145
3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
CID 116567439
3-ethoxy-1-(2-methoxy-5-methylphenyl)hexan-2-amine
CID 116717547
1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 79495090

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one?
The IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one (CID 116556836) is 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one.
What is the SMILES notation for 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one?
The canonical SMILES for 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one is CCCCC(N)C(=O)Cc1cc(C)ccc1OC.
What is the InChIKey of 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one?
The InChIKey is SCWFXFGNJODVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-6-13(16)14(17)10-12-9-11(2)7-8-15(12)18-3/h7-9,13H,4-6,10,16H2,1-3H3.
What are the key properties of 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one?
3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one is sourced from PubChem (CID 116556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).