4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline

C17H27FN2O — CID 63711217

IUPAC4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)CC1CCCOC1
InChIInChI=1S/C17H27FN2O/c1-3-8-19-11-15-10-16(18)6-7-17(15)20(2)12-14-5-4-9-21-13-14/h6-7,10,14,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyJSEJVYNHGDAKJR-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.19
Rot. Bonds7

About 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline

4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline (PubChem CID 63711217) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
PubChem CID63711217
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)CC1CCCOC1
InChIInChI=1S/C17H27FN2O/c1-3-8-19-11-15-10-16(18)6-7-17(15)20(2)12-14-5-4-9-21-13-14/h6-7,10,14,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyJSEJVYNHGDAKJR-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
CID 63713646
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63711528
N-(cyclohexylmethyl)-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 61446915
N-(cyclopropylmethyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63059181
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
2-[(tert-butylamino)methyl]-N-(cyclobutylmethyl)-4-fluoro-N-methylaniline
CID 63071507
N-cyclohexyl-N-ethyl-4-fluoro-2-(propylaminomethyl)aniline
CID 43313789
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63795040
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 61422704

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline?
The IUPAC name of 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline (CID 63711217) is 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline is CCCNCc1cc(F)ccc1N(C)CC1CCCOC1.
What is the InChIKey of 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline?
The InChIKey is JSEJVYNHGDAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-3-8-19-11-15-10-16(18)6-7-17(15)20(2)12-14-5-4-9-21-13-14/h6-7,10,14,19H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline?
4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline has a molecular weight of 294.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(oxan-3-ylmethyl)-2-(propylaminomethyl)aniline is sourced from PubChem (CID 63711217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).