1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine

C17H21Cl2N3 — CID 134320071

IUPAC1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(NCC(C)(C)c2cc(Cl)ccc2Cl)c(N)c1
InChIInChI=1S/C17H21Cl2N3/c1-17(2,13-8-11(18)4-6-14(13)19)10-22-16-7-5-12(21-3)9-15(16)20/h4-9,21-22H,10,20H2,1-3H3
InChIKeyTYYMORTVAJRYJP-UHFFFAOYSA-N
MW338.28 g/mol
LogP5.01
Rot. Bonds5

About 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine

1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine (PubChem CID 134320071) has the molecular formula C17H21Cl2N3 and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
PubChem CID134320071
Molecular FormulaC17H21Cl2N3
Molecular Weight338.28 g/mol
Exact Mass337.11
IUPAC Name1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(NCC(C)(C)c2cc(Cl)ccc2Cl)c(N)c1
InChIInChI=1S/C17H21Cl2N3/c1-17(2,13-8-11(18)4-6-14(13)19)10-22-16-7-5-12(21-3)9-15(16)20/h4-9,21-22H,10,20H2,1-3H3
InChIKeyTYYMORTVAJRYJP-UHFFFAOYSA-N
XLogP5.01
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine (CID 134320071) is 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine is CNc1ccc(NCC(C)(C)c2cc(Cl)ccc2Cl)c(N)c1.
What is the InChIKey of 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
The InChIKey is TYYMORTVAJRYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3/c1-17(2,13-8-11(18)4-6-14(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-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine?
1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine has a molecular weight of 338.28 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,5-dichlorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 134320071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).