4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine

C14H16FN3O — CID 55215876

IUPAC4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESCOc1cc(N(C)Cc2cccnc2)c(N)cc1F
InChIInChI=1S/C14H16FN3O/c1-18(9-10-4-3-5-17-8-10)13-7-14(19-2)11(15)6-12(13)16/h3-8H,9,16H2,1-2H3
InChIKeyNIUOPLXENNINFD-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.45
Rot. Bonds4

About 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine (PubChem CID 55215876) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
PubChem CID55215876
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESCOc1cc(N(C)Cc2cccnc2)c(N)cc1F
InChIInChI=1S/C14H16FN3O/c1-18(9-10-4-3-5-17-8-10)13-7-14(19-2)11(15)6-12(13)16/h3-8H,9,16H2,1-2H3
InChIKeyNIUOPLXENNINFD-UHFFFAOYSA-N
XLogP2.45
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-iodo-2-N-methyl-2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 66099878
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592554
6-N-methyl-6-N-(pyridin-3-ylmethyl)-1H-indazole-5,6-diamine
CID 107488961
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934917
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
2-(chloromethyl)-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 43563584
5-N-methyl-5-N-(pyridin-3-ylmethyl)quinoline-5,8-diamine
CID 43563386
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934994
3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 43658182
5-N-methyl-5-N-(pyridin-3-ylmethyl)pyridine-3,5-diamine
CID 104533006

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine (CID 55215876) is 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine is COc1cc(N(C)Cc2cccnc2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is NIUOPLXENNINFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-18(9-10-4-3-5-17-8-10)13-7-14(19-2)11(15)6-12(13)16/h3-8H,9,16H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 261.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 55215876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).