1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine

C13H21FN2O — CID 55001534

IUPAC1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
SMILESCCC(C)N(CCOC)c1ccc(N)cc1F
InChIInChI=1S/C13H21FN2O/c1-4-10(2)16(7-8-17-3)13-6-5-11(15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyLNBLDVLQCADVED-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.66
Rot. Bonds6

About 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine

1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine (PubChem CID 55001534) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
PubChem CID55001534
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
SMILESCCC(C)N(CCOC)c1ccc(N)cc1F
InChIInChI=1S/C13H21FN2O/c1-4-10(2)16(7-8-17-3)13-6-5-11(15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyLNBLDVLQCADVED-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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

1-N-butan-2-yl-1-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine
CID 55001536
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
2-(difluoromethyl)-1-N-(2-methoxyethyl)-1-N-pentan-3-ylbenzene-1,4-diamine
CID 63734628
(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
[3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005430
4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
6-N-butan-2-yl-3,5-difluoro-6-N-(2-methoxyethyl)pyridine-2,6-diamine
CID 114074357
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54999779
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750

Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine (CID 55001534) is 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine is CCC(C)N(CCOC)c1ccc(N)cc1F.
What is the InChIKey of 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine?
The InChIKey is LNBLDVLQCADVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-10(2)16(7-8-17-3)13-6-5-11(15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3.
What are the key properties of 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine?
1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine is sourced from PubChem (CID 55001534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).