1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine

C13H21FN2O — CID 116949556

IUPAC1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
SMILESCNC(c1ccc(OC)c(F)c1)C(C)CCN
InChIInChI=1S/C13H21FN2O/c1-9(6-7-15)13(16-2)10-4-5-12(17-3)11(14)8-10/h4-5,8-9,13,16H,6-7,15H2,1-3H3
InChIKeySXXHCFQJSAWCQQ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.08
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine

1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine (PubChem CID 116949556) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
PubChem CID116949556
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
SMILESCNC(c1ccc(OC)c(F)c1)C(C)CCN
InChIInChI=1S/C13H21FN2O/c1-9(6-7-15)13(16-2)10-4-5-12(17-3)11(14)8-10/h4-5,8-9,13,16H,6-7,15H2,1-3H3
InChIKeySXXHCFQJSAWCQQ-UHFFFAOYSA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948678
1-(3,4-difluorophenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949581
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
N-ethyl-1-(3-fluoro-4-methoxyphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044550
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
CID 116831365
1-(3-fluoro-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939273
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960662
1-(3-fluoro-4-methoxyphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 55261480
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
3-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 66436991
5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956141
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine (CID 116949556) is 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine is CNC(c1ccc(OC)c(F)c1)C(C)CCN.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
The InChIKey is SXXHCFQJSAWCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-9(6-7-15)13(16-2)10-4-5-12(17-3)11(14)8-10/h4-5,8-9,13,16H,6-7,15H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine?
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 116949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).