1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine

C13H21FN2O — CID 115222000

IUPAC1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
SMILESCCOc1ccc(NCC(C)(C)NC)cc1F
InChIInChI=1S/C13H21FN2O/c1-5-17-12-7-6-10(8-11(12)14)16-9-13(2,3)15-4/h6-8,15-16H,5,9H2,1-4H3
InChIKeyPZESZZXKEFXBOI-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.63
Rot. Bonds6

About 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine

1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine (PubChem CID 115222000) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
PubChem CID115222000
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
SMILESCCOc1ccc(NCC(C)(C)NC)cc1F
InChIInChI=1S/C13H21FN2O/c1-5-17-12-7-6-10(8-11(12)14)16-9-13(2,3)15-4/h6-8,15-16H,5,9H2,1-4H3
InChIKeyPZESZZXKEFXBOI-UHFFFAOYSA-N
XLogP2.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
4-ethoxy-3-fluoro-N-(2-piperidin-4-ylethyl)aniline
CID 115211522
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine (CID 115222000) is 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine is CCOc1ccc(NCC(C)(C)NC)cc1F.
What is the InChIKey of 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine?
The InChIKey is PZESZZXKEFXBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-5-17-12-7-6-10(8-11(12)14)16-9-13(2,3)15-4/h6-8,15-16H,5,9H2,1-4H3.
What are the key properties of 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine?
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 115222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).