N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline

C14H22FNO2 — CID 81095045

IUPACN-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
SMILESCCOC(CCNc1ccc(F)cc1C)OCC
InChIInChI=1S/C14H22FNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3
InChIKeyXQQHDSNRCRLKJG-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.34
Rot. Bonds8

About N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline

N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline (PubChem CID 81095045) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
PubChem CID81095045
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC NameN-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
SMILESCCOC(CCNc1ccc(F)cc1C)OCC
InChIInChI=1S/C14H22FNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3
InChIKeyXQQHDSNRCRLKJG-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
CID 81094478
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
CID 60679968
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
2,5-dichloro-N-(3,3-diethoxypropyl)aniline
CID 81093702
4-fluoro-2-methyl-N-(2-phenoxyethyl)aniline
CID 54939816
2-(4-fluoro-2-methylanilino)-1-(4-fluorophenyl)ethanol
CID 60721085
N-(3,3-diethoxypropyl)-2,3-dihydro-1H-inden-5-amine
CID 81095205

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline?
The IUPAC name of N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline (CID 81095045) is N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline.
What is the SMILES notation for N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline?
The canonical SMILES for N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline is CCOC(CCNc1ccc(F)cc1C)OCC.
What is the InChIKey of N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline?
The InChIKey is XQQHDSNRCRLKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-4-17-14(18-5-2)8-9-16-13-7-6-12(15)10-11(13)3/h6-7,10,14,16H,4-5,8-9H2,1-3H3.
What are the key properties of N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline?
N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline has a molecular weight of 255.33 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline is sourced from PubChem (CID 81095045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).