2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine

C13H17FN4O — CID 107258923

IUPAC2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCOc1cc(N(C)Cc2cnn(C)c2)c(F)cc1N
InChIInChI=1S/C13H17FN4O/c1-17(7-9-6-16-18(2)8-9)12-5-13(19-3)11(15)4-10(12)14/h4-6,8H,7,15H2,1-3H3
InChIKeyKVFUDQVEQSJNMM-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.79
Rot. Bonds4

About 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine

2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 107258923) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID107258923
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCOc1cc(N(C)Cc2cnn(C)c2)c(F)cc1N
InChIInChI=1S/C13H17FN4O/c1-17(7-9-6-16-18(2)8-9)12-5-13(19-3)11(15)4-10(12)14/h4-6,8H,7,15H2,1-3H3
InChIKeyKVFUDQVEQSJNMM-UHFFFAOYSA-N
XLogP1.79
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61438186
2-fluoro-5-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 107258801
methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
CID 82784994
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
CID 107259139
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442079
2-(2-aminopropyl)-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 63815488
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)oxyaniline
CID 116792446
2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carboxamide
CID 114194907
4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 55215876
2-ethoxy-4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63672184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine (CID 107258923) is 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine is COc1cc(N(C)Cc2cnn(C)c2)c(F)cc1N.
What is the InChIKey of 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is KVFUDQVEQSJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-17(7-9-6-16-18(2)8-9)12-5-13(19-3)11(15)4-10(12)14/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 264.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 107258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).