2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride

C14H20Cl3N3 — CID 70397060

IUPAC2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride
SMILESCc1ccc(NCc2ccncc2)c(C)c1N.Cl.Cl.Cl
InChIInChI=1S/C14H17N3.3ClH/c1-10-3-4-13(11(2)14(10)15)17-9-12-5-7-16-8-6-12;;;/h3-8,17H,9,15H2,1-2H3;3*1H
InChIKeySSUOTQIPTGPBRL-UHFFFAOYSA-N
MW336.69 g/mol
LogP4.16
Rot. Bonds3

About 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride

2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride (PubChem CID 70397060) has the molecular formula C14H20Cl3N3 and a molecular weight of 336.69 g/mol. Its IUPAC name is 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride
PubChem CID70397060
Molecular FormulaC14H20Cl3N3
Molecular Weight336.69 g/mol
Exact Mass335.07
IUPAC Name2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride
SMILESCc1ccc(NCc2ccncc2)c(C)c1N.Cl.Cl.Cl
InChIInChI=1S/C14H17N3.3ClH/c1-10-3-4-13(11(2)14(10)15)17-9-12-5-7-16-8-6-12;;;/h3-8,17H,9,15H2,1-2H3;3*1H
InChIKeySSUOTQIPTGPBRL-UHFFFAOYSA-N
XLogP4.16
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.16
H-Bond Donors ≤ 52
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 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride?
The IUPAC name of 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride (CID 70397060) is 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride.
What is the SMILES notation for 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride?
The canonical SMILES for 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride is Cc1ccc(NCc2ccncc2)c(C)c1N.Cl.Cl.Cl.
What is the InChIKey of 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride?
The InChIKey is SSUOTQIPTGPBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.3ClH/c1-10-3-4-13(11(2)14(10)15)17-9-12-5-7-16-8-6-12;;;/h3-8,17H,9,15H2,1-2H3;3*1H.
What are the key properties of 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride?
2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride has a molecular weight of 336.69 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine;trihydrochloride is sourced from PubChem (CID 70397060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).