1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine

C15H16ClFN2O2 — CID 103291747

IUPAC1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCc2c(Cl)cccc2OC)c(N)cc1F
InChIInChI=1S/C15H16ClFN2O2/c1-20-14-5-3-4-10(16)9(14)8-19-13-7-15(21-2)11(17)6-12(13)18/h3-7,19H,8,18H2,1-2H3
InChIKeyKUXSJOAZRZRZGO-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.69
Rot. Bonds5

About 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 103291747) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID103291747
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCc2c(Cl)cccc2OC)c(N)cc1F
InChIInChI=1S/C15H16ClFN2O2/c1-20-14-5-3-4-10(16)9(14)8-19-13-7-15(21-2)11(17)6-12(13)18/h3-7,19H,8,18H2,1-2H3
InChIKeyKUXSJOAZRZRZGO-UHFFFAOYSA-N
XLogP3.69
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.69
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

2-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methoxybenzene-1,2-diamine
CID 103291752
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597669
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluoroaniline
CID 104815657
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4,6-trifluoroaniline
CID 104816030
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorophenol
CID 104816016

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine (CID 103291747) is 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(NCc2c(Cl)cccc2OC)c(N)cc1F.
What is the InChIKey of 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is KUXSJOAZRZRZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-20-14-5-3-4-10(16)9(14)8-19-13-7-15(21-2)11(17)6-12(13)18/h3-7,19H,8,18H2,1-2H3.
What are the key properties of 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 310.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 103291747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).