2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine

C13H19F2NO — CID 116931874

IUPAC2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1cc(F)c(OC)cc1F
InChIInChI=1S/C13H19F2NO/c1-4-9(8-16-2)5-10-6-12(15)13(17-3)7-11(10)14/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyRXJHSEHQRKNRCW-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.76
Rot. Bonds6

About 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine

2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine (PubChem CID 116931874) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine
PubChem CID116931874
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1cc(F)c(OC)cc1F
InChIInChI=1S/C13H19F2NO/c1-4-9(8-16-2)5-10-6-12(15)13(17-3)7-11(10)14/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyRXJHSEHQRKNRCW-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluoro-4-methoxyphenyl)butan-2-amine
CID 170890367
2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 115254755
2-[(2-methoxyphenyl)methyl]-N-methylbutan-1-amine
CID 62530565
2-[(2-bromo-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 62530745
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
2-[(2,6-difluorophenyl)methyl]-N-methylbutan-1-amine
CID 114933384
1-(2,4-difluoro-5-methoxyphenyl)propan-2-ol
CID 117290712
N'-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205877
(2R)-1-(5-fluoro-2,4-dimethoxyphenyl)-N,N-dimethylpropan-2-amine
CID 69390230
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 115219467
2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
1-(4-fluoro-5-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84782753

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine (CID 116931874) is 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine is CCC(CNC)Cc1cc(F)c(OC)cc1F.
What is the InChIKey of 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is RXJHSEHQRKNRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-4-9(8-16-2)5-10-6-12(15)13(17-3)7-11(10)14/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 116931874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).