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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Related Compounds

2-N,2-N-dimethyl-5-N-(1-propan-2-ylpiperidin-4-yl)pyridine-2,5-diamine
CID 43690467
2-N,2-N-dimethyl-5-N-(4-propylcyclohexyl)pyridine-2,5-diamine
CID 43690400
N-(6-piperidin-1-yl-3-pyridinyl)azepan-4-amine
CID 103981148
2-N,2-N-dimethyl-5-N-(2-methylcyclohexyl)pyridine-2,5-diamine
CID 43690472
5-N-[(4R)-1-(5-fluoropyrimidin-2-yl)azepan-4-yl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 129333655
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azepan-4-amine
CID 103981038
5-N-cyclooctyl-2-N,2-N-diethylpyridine-2,5-diamine
CID 43697274
N,N-dimethyl-5-piperidin-3-ylpyridin-2-amine
CID 82659230
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine
CID 103981155
2-N,2-N-dimethyl-5-N-[(4R)-1-(1H-pyrazol-5-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
CID 129343786

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).