4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine

C22H29ClFN3O — CID 156801817

IUPAC4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)CC1(CNc2ccc(Nc3ccc(F)cc3Cl)cc2C)COC1
InChIInChI=1S/C22H29ClFN3O/c1-4-27(5-2)13-22(14-28-15-22)12-25-20-9-7-18(10-16(20)3)26-21-8-6-17(24)11-19(21)23/h6-11,25-26H,4-5,12-15H2,1-3H3
InChIKeyGLINEVJFVYNCLG-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.30
Rot. Bonds9

About 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine

4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine (PubChem CID 156801817) has the molecular formula C22H29ClFN3O and a molecular weight of 405.95 g/mol. Its IUPAC name is 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine
PubChem CID156801817
Molecular FormulaC22H29ClFN3O
Molecular Weight405.95 g/mol
Exact Mass405.20
IUPAC Name4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine
SMILESCCN(CC)CC1(CNc2ccc(Nc3ccc(F)cc3Cl)cc2C)COC1
InChIInChI=1S/C22H29ClFN3O/c1-4-27(5-2)13-22(14-28-15-22)12-25-20-9-7-18(10-16(20)3)26-21-8-6-17(24)11-19(21)23/h6-11,25-26H,4-5,12-15H2,1-3H3
InChIKeyGLINEVJFVYNCLG-UHFFFAOYSA-N
XLogP5.30
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloro-4-fluorophenyl)-1-N-ethyl-2-methylbenzene-1,4-diamine
CID 156868277
4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine
CID 156563752
4-N-(2-chloro-4-fluorophenyl)-2-methyl-1-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]benzene-1,4-diamine
CID 156563795
2-chloro-4-fluoro-N-phenylaniline
CID 86051149
4-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
N-[(2,6-dichlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 29043434
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
2-(2-chloro-4-fluorophenyl)-N-[1-(diethylaminomethyl)cyclopropyl]acetamide
CID 122570747
2-chloro-4-fluoro-N-methylaniline
CID 21161232
[3-[(2,4,5-trimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248804

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine (CID 156801817) is 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine is CCN(CC)CC1(CNc2ccc(Nc3ccc(F)cc3Cl)cc2C)COC1.
What is the InChIKey of 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine?
The InChIKey is GLINEVJFVYNCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O/c1-4-27(5-2)13-22(14-28-15-22)12-25-20-9-7-18(10-16(20)3)26-21-8-6-17(24)11-19(21)23/h6-11,25-26H,4-5,12-15H2,1-3H3.
What are the key properties of 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine?
4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine has a molecular weight of 405.95 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4-fluorophenyl)-1-N-[[3-(diethylaminomethyl)oxetan-3-yl]methyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 156801817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).