4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

C15H18FN3O — CID 114954536

IUPAC4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCCOc1cc(NCc2cnccc2C)c(N)cc1F
InChIInChI=1S/C15H18FN3O/c1-3-20-15-7-14(13(17)6-12(15)16)19-9-11-8-18-5-4-10(11)2/h4-8,19H,3,9,17H2,1-2H3
InChIKeyKTXGRBZTOUKRRR-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.12
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 114954536) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID114954536
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCCOc1cc(NCc2cnccc2C)c(N)cc1F
InChIInChI=1S/C15H18FN3O/c1-3-20-15-7-14(13(17)6-12(15)16)19-9-11-8-18-5-4-10(11)2/h4-8,19H,3,9,17H2,1-2H3
InChIKeyKTXGRBZTOUKRRR-UHFFFAOYSA-N
XLogP3.12
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 63592499
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 55216858
2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 114954480
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 65246084
4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170854
6-ethoxy-2-N-[(4-methyl-3-pyridinyl)methyl]pyridine-2,5-diamine
CID 114954533
4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393343
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 114954604
4-ethoxy-5-fluoro-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 63592152

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (CID 114954536) is 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is CCOc1cc(NCc2cnccc2C)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is KTXGRBZTOUKRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-3-20-15-7-14(13(17)6-12(15)16)19-9-11-8-18-5-4-10(11)2/h4-8,19H,3,9,17H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 275.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).