2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one

C14H20FNO2 — CID 116597896

IUPAC2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
SMILESCOc1ccc(C(=O)C(CN)CC(C)C)cc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)6-11(8-16)14(17)10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8,16H2,1-3H3
InChIKeyZDKSSGINZYCGJR-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.64
Rot. Bonds6

About 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one

2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one (PubChem CID 116597896) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
PubChem CID116597896
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
SMILESCOc1ccc(C(=O)C(CN)CC(C)C)cc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)6-11(8-16)14(17)10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8,16H2,1-3H3
InChIKeyZDKSSGINZYCGJR-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116920466
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 83153883
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
N-(2-chloropropyl)-3-fluoro-4-methoxybenzamide
CID 114296589
1-(3-fluoro-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826719

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one (CID 116597896) is 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one is COc1ccc(C(=O)C(CN)CC(C)C)cc1F.
What is the InChIKey of 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one?
The InChIKey is ZDKSSGINZYCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)6-11(8-16)14(17)10-4-5-13(18-3)12(15)7-10/h4-5,7,9,11H,6,8,16H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one?
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one has a molecular weight of 253.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 116597896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).