4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine

C13H19FN2O — CID 63726969

IUPAC4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCCOC1)c1cc(F)ccc1N
InChIInChI=1S/C13H19FN2O/c1-16(8-10-3-2-6-17-9-10)13-7-11(14)4-5-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyRDNJHEPWKJPQQV-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.27
Rot. Bonds3

About 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine

4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine (PubChem CID 63726969) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
PubChem CID63726969
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCCOC1)c1cc(F)ccc1N
InChIInChI=1S/C13H19FN2O/c1-16(8-10-3-2-6-17-9-10)13-7-11(14)4-5-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyRDNJHEPWKJPQQV-UHFFFAOYSA-N
XLogP2.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63711528
4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
CID 63711217
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 63726625
2-N,6-dimethyl-2-N-(oxan-3-ylmethyl)pyridine-2,3-diamine
CID 81131398
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 107532389
3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 106949377
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine (CID 63726969) is 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine is CN(CC1CCCOC1)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is RDNJHEPWKJPQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-16(8-10-3-2-6-17-9-10)13-7-11(14)4-5-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 63726969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).