5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine

C15H17ClFN3O — CID 103552930

IUPAC5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
SMILESCc1cccc(OCCNc2c(N)cc(N)c(Cl)c2F)c1
InChIInChI=1S/C15H17ClFN3O/c1-9-3-2-4-10(7-9)21-6-5-20-15-12(19)8-11(18)13(16)14(15)17/h2-4,7-8,20H,5-6,18-19H2,1H3
InChIKeyPBJMZGGSNUUIKH-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.44
Rot. Bonds5

About 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine (PubChem CID 103552930) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
PubChem CID103552930
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
SMILESCc1cccc(OCCNc2c(N)cc(N)c(Cl)c2F)c1
InChIInChI=1S/C15H17ClFN3O/c1-9-3-2-4-10(7-9)21-6-5-20-15-12(19)8-11(18)13(16)14(15)17/h2-4,7-8,20H,5-6,18-19H2,1H3
InChIKeyPBJMZGGSNUUIKH-UHFFFAOYSA-N
XLogP3.44
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
5-fluoro-3-N-[2-(3-methylphenoxy)ethyl]benzene-1,3-diamine
CID 55012619
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095882
6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
CID 55134533
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019
5-methyl-2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,4-diamine
CID 83266428
4-methyl-2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 79177071
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine (CID 103552930) is 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine is Cc1cccc(OCCNc2c(N)cc(N)c(Cl)c2F)c1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine?
The InChIKey is PBJMZGGSNUUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-9-3-2-4-10(7-9)21-6-5-20-15-12(19)8-11(18)13(16)14(15)17/h2-4,7-8,20H,5-6,18-19H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine has a molecular weight of 309.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 103552930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).