N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline

C17H20F2N2O — CID 94760420

IUPACN-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
SMILESCCOc1ccc(CCCNc2c(F)cccc2F)cc1N
InChIInChI=1S/C17H20F2N2O/c1-2-22-16-9-8-12(11-15(16)20)5-4-10-21-17-13(18)6-3-7-14(17)19/h3,6-9,11,21H,2,4-5,10,20H2,1H3
InChIKeySTTLXBKILPGPHA-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.99
Rot. Bonds7

About N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline

N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline (PubChem CID 94760420) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline.

Molecular Properties

Compound NameN-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
PubChem CID94760420
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC NameN-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
SMILESCCOc1ccc(CCCNc2c(F)cccc2F)cc1N
InChIInChI=1S/C17H20F2N2O/c1-2-22-16-9-8-12(11-15(16)20)5-4-10-21-17-13(18)6-3-7-14(17)19/h3,6-9,11,21H,2,4-5,10,20H2,1H3
InChIKeySTTLXBKILPGPHA-UHFFFAOYSA-N
XLogP3.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
CID 94760419
5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
CID 82153944
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,3-dimethylaniline
CID 82153932
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
2-[3-(3-amino-4-ethoxyphenyl)propylamino]ethanol
CID 82153190
5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
CID 82153892
5-[2-(tert-butylamino)ethyl]-2-ethoxyaniline
CID 82257558
3-[3-(3-amino-4-methoxyphenyl)propylamino]phenol
CID 82153989
2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine
CID 82153914

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline?
The IUPAC name of N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline (CID 94760420) is N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline.
What is the SMILES notation for N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline?
The canonical SMILES for N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline is CCOc1ccc(CCCNc2c(F)cccc2F)cc1N.
What is the InChIKey of N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline?
The InChIKey is STTLXBKILPGPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-2-22-16-9-8-12(11-15(16)20)5-4-10-21-17-13(18)6-3-7-14(17)19/h3,6-9,11,21H,2,4-5,10,20H2,1H3.
What are the key properties of N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline?
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline has a molecular weight of 306.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline is sourced from PubChem (CID 94760420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).