N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine

C13H21FN2O — CID 54992107

IUPACN'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(C)CC(C)CN)cc1F
InChIInChI=1S/C13H21FN2O/c1-10(7-15)8-16(2)9-11-4-5-13(17-3)12(14)6-11/h4-6,10H,7-9,15H2,1-3H3
InChIKeyXDJFLAWAYOKYLK-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.86
Rot. Bonds6

About N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine

N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine (PubChem CID 54992107) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
PubChem CID54992107
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC NameN'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(C)CC(C)CN)cc1F
InChIInChI=1S/C13H21FN2O/c1-10(7-15)8-16(2)9-11-4-5-13(17-3)12(14)6-11/h4-6,10H,7-9,15H2,1-3H3
InChIKeyXDJFLAWAYOKYLK-UHFFFAOYSA-N
XLogP1.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-ol
CID 115120667
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120085
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 55091045
2-ethyl-N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251725
5-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanamide
CID 82013913
4-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine (CID 54992107) is N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine is COc1ccc(CN(C)CC(C)CN)cc1F.
What is the InChIKey of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine?
The InChIKey is XDJFLAWAYOKYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-10(7-15)8-16(2)9-11-4-5-13(17-3)12(14)6-11/h4-6,10H,7-9,15H2,1-3H3.
What are the key properties of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine?
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine has a molecular weight of 240.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 54992107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).