N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine

C12H19FN2O — CID 142265352

IUPACN'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1cc(OC)ccc1F
InChIInChI=1S/C12H19FN2O/c1-14-6-3-7-15-9-10-8-11(16-2)4-5-12(10)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyNDILIXJMWZNHRJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.53
Rot. Bonds7

About N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine

N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 142265352) has the molecular formula C12H19FN2O and a molecular weight of 226.30 g/mol. Its IUPAC name is N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID142265352
Molecular FormulaC12H19FN2O
Molecular Weight226.30 g/mol
Exact Mass226.15
IUPAC NameN'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1cc(OC)ccc1F
InChIInChI=1S/C12H19FN2O/c1-14-6-3-7-15-9-10-8-11(16-2)4-5-12(10)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyNDILIXJMWZNHRJ-UHFFFAOYSA-N
XLogP1.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 167530984
N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 68574125
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
N-[[2-fluoro-5-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033006
1-[2-fluoro-5-(4-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54911708
2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[[5-(2,4-dimethoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61032524

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine (CID 142265352) is N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1cc(OC)ccc1F.
What is the InChIKey of N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is NDILIXJMWZNHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-14-6-3-7-15-9-10-8-11(16-2)4-5-12(10)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 226.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 142265352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).