2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine

C16H19FN2 — CID 115125831

IUPAC2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
SMILESCCc1ccc(CCNc2c(N)cccc2F)cc1
InChIInChI=1S/C16H19FN2/c1-2-12-6-8-13(9-7-12)10-11-19-16-14(17)4-3-5-15(16)18/h3-9,19H,2,10-11,18H2,1H3
InChIKeyHCBFGXUXRQQLOG-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.62
Rot. Bonds5

About 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine

2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine (PubChem CID 115125831) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
PubChem CID115125831
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
SMILESCCc1ccc(CCNc2c(N)cccc2F)cc1
InChIInChI=1S/C16H19FN2/c1-2-12-6-8-13(9-7-12)10-11-19-16-14(17)4-3-5-15(16)18/h3-9,19H,2,10-11,18H2,1H3
InChIKeyHCBFGXUXRQQLOG-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830
3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 115125857
3-fluoro-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125852
2-N-[2-(2,5-difluorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125843
2-N-(3,3-difluoropropyl)-3-fluorobenzene-1,2-diamine
CID 131093444
2-N-[2-(4-ethylphenyl)ethyl]benzene-1,2-diamine
CID 115124545
N-(2-amino-6-fluorophenyl)-4-ethylbenzamide
CID 81313700
3-fluoro-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255758
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115125827
2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125840
3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 115125725
N-[3-(4-ethylphenoxy)propyl]-2,6-difluoroaniline
CID 82096656

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine (CID 115125831) is 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine is CCc1ccc(CCNc2c(N)cccc2F)cc1.
What is the InChIKey of 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is HCBFGXUXRQQLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-2-12-6-8-13(9-7-12)10-11-19-16-14(17)4-3-5-15(16)18/h3-9,19H,2,10-11,18H2,1H3.
What are the key properties of 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine?
2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine has a molecular weight of 258.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115125831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).