5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride

C13H25Cl3N4 — CID 86775335

IUPAC5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride
SMILESCN(C)c1ccc(NC2CCCNCC2)cn1.Cl.Cl.Cl
InChIInChI=1S/C13H22N4.3ClH/c1-17(2)13-6-5-12(10-15-13)16-11-4-3-8-14-9-7-11;;;/h5-6,10-11,14,16H,3-4,7-9H2,1-2H3;3*1H
InChIKeyYRFRHECKKOHIDL-UHFFFAOYSA-N
MW343.73 g/mol
LogP2.97
Rot. Bonds3

About 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride

5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride (PubChem CID 86775335) has the molecular formula C13H25Cl3N4 and a molecular weight of 343.73 g/mol. Its IUPAC name is 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride.

Molecular Properties

Compound Name5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride
PubChem CID86775335
Molecular FormulaC13H25Cl3N4
Molecular Weight343.73 g/mol
Exact Mass342.11
IUPAC Name5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride
SMILESCN(C)c1ccc(NC2CCCNCC2)cn1.Cl.Cl.Cl
InChIInChI=1S/C13H22N4.3ClH/c1-17(2)13-6-5-12(10-15-13)16-11-4-3-8-14-9-7-11;;;/h5-6,10-11,14,16H,3-4,7-9H2,1-2H3;3*1H
InChIKeyYRFRHECKKOHIDL-UHFFFAOYSA-N
XLogP2.97
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride?
The IUPAC name of 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride (CID 86775335) is 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride.
What is the SMILES notation for 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride?
The canonical SMILES for 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride is CN(C)c1ccc(NC2CCCNCC2)cn1.Cl.Cl.Cl.
What is the InChIKey of 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride?
The InChIKey is YRFRHECKKOHIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.3ClH/c1-17(2)13-6-5-12(10-15-13)16-11-4-3-8-14-9-7-11;;;/h5-6,10-11,14,16H,3-4,7-9H2,1-2H3;3*1H.
What are the key properties of 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride?
5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride has a molecular weight of 343.73 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride is sourced from PubChem (CID 86775335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).