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

C14H21FN2O — CID 57108655

IUPAC1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1ccc(C)c(NF)c1
InChIInChI=1S/C14H21FN2O/c1-3-17(10-13-5-4-8-18-13)12-7-6-11(2)14(9-12)16-15/h6-7,9,13,16H,3-5,8,10H2,1-2H3
InChIKeyXDVRVITWGYPXMA-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.30
Rot. Bonds5

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

1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (PubChem CID 57108655) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
PubChem CID57108655
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1ccc(C)c(NF)c1
InChIInChI=1S/C14H21FN2O/c1-3-17(10-13-5-4-8-18-13)12-7-6-11(2)14(9-12)16-15/h6-7,9,13,16H,3-5,8,10H2,1-2H3
InChIKeyXDVRVITWGYPXMA-UHFFFAOYSA-N
XLogP3.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140514163
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
N-ethyl-4-[(2-methoxyethylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060813
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817545
2-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 113160372
4-[(cyclopropylamino)methyl]-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62122414
4-(chloromethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62125297
6-(1-aminopropyl)-N-ethyl-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 112584290
N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
CID 63076269

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (CID 57108655) is 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is CCN(CC1CCCO1)c1ccc(C)c(NF)c1.
What is the InChIKey of 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is XDVRVITWGYPXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-3-17(10-13-5-4-8-18-13)12-7-6-11(2)14(9-12)16-15/h6-7,9,13,16H,3-5,8,10H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 252.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 57108655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).