1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine

C17H21F2N3 — CID 142297353

IUPAC1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(NCC(C)(C)c2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C17H21F2N3/c1-17(2,13-6-4-11(18)8-14(13)19)10-22-16-7-5-12(21-3)9-15(16)20/h4-9,21-22H,10,20H2,1-3H3
InChIKeyIFXKITJNBHAYPD-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.98
Rot. Bonds5

About 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine

1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine (PubChem CID 142297353) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
PubChem CID142297353
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(NCC(C)(C)c2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C17H21F2N3/c1-17(2,13-6-4-11(18)8-14(13)19)10-22-16-7-5-12(21-3)9-15(16)20/h4-9,21-22H,10,20H2,1-3H3
InChIKeyIFXKITJNBHAYPD-UHFFFAOYSA-N
XLogP3.98
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
CID 134320071
N'-[2-(2,4-difluorophenyl)-2-methylpropyl]methanediamine
CID 115226390
1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-2-methylpropane-1,2-diamine
CID 115136355
1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine
CID 115124889
4-fluoro-1-N-(2-methyl-2-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 80526019
4-tert-butyl-1-N-methylbenzene-1,3-diamine
CID 130787957
1-[[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]methyl]cyclopropan-1-amine
CID 115257137
N-[2-(2,4-difluorophenyl)-2-methylpropyl]piperidin-4-amine
CID 115118563
2-(2,4-difluorophenyl)-2-fluoro-N-methylpropan-1-amine
CID 105425208
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
3-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 79838092
2-(2-amino-4-fluoroanilino)-2-methylpropan-1-ol
CID 43498840

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine (CID 142297353) is 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine is CNc1ccc(NCC(C)(C)c2ccc(F)cc2F)c(N)c1.
What is the InChIKey of 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The InChIKey is IFXKITJNBHAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-17(2,13-6-4-11(18)8-14(13)19)10-22-16-7-5-12(21-3)9-15(16)20/h4-9,21-22H,10,20H2,1-3H3.
What are the key properties of 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine has a molecular weight of 305.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 142297353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).