3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane

C13H21N3 — CID 64870565

IUPAC3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC1CN(Cc2cccnc2)C(C)CCN1
InChIInChI=1S/C13H21N3/c1-11-9-16(12(2)5-7-15-11)10-13-4-3-6-14-8-13/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3
InChIKeyYJYHLPUNCQLWQK-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.65
Rot. Bonds2

About 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane

3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 64870565) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID64870565
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC1CN(Cc2cccnc2)C(C)CCN1
InChIInChI=1S/C13H21N3/c1-11-9-16(12(2)5-7-15-11)10-13-4-3-6-14-8-13/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3
InChIKeyYJYHLPUNCQLWQK-UHFFFAOYSA-N
XLogP1.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
3,3,7-trimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870204
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 104812641
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
10-methyl-11-(pyridin-3-ylmethyl)-7,11-diazaspiro[5.6]dodecane
CID 64872357
2-[2,5-dimethyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanamine
CID 77246039
[5-methyl-4-(pyridin-3-ylmethyl)morpholin-2-yl]methanamine
CID 81217823
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
3-[(3-bromo-2-methylpiperidin-1-yl)methyl]pyridine
CID 130756994
3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine
CID 102784644

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane (CID 64870565) is 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane is CC1CN(Cc2cccnc2)C(C)CCN1.
What is the InChIKey of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is YJYHLPUNCQLWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-11-9-16(12(2)5-7-15-11)10-13-4-3-6-14-8-13/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane?
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 219.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64870565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).