3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

C13H21N3 — CID 64948769

IUPAC3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CCCNC(C)C2)n1
InChIInChI=1S/C13H21N3/c1-11-5-3-6-13(15-11)10-16-8-4-7-14-12(2)9-16/h3,5-6,12,14H,4,7-10H2,1-2H3
InChIKeyGGDROFQSUGNYMI-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.57
Rot. Bonds2

About 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 64948769) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID64948769
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(CN2CCCNC(C)C2)n1
InChIInChI=1S/C13H21N3/c1-11-5-3-6-13(15-11)10-16-8-4-7-14-12(2)9-16/h3,5-6,12,14H,4,7-10H2,1-2H3
InChIKeyGGDROFQSUGNYMI-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 104975601
3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 64953364
1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 11160034
(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
CID 104976962
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
(3R)-1-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975727
2-[(3-methyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine
CID 64859024
4-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 79260870
2-methyl-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 74234895
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
3-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056206
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 64948769) is 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1cccc(CN2CCCNC(C)C2)n1.
What is the InChIKey of 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is GGDROFQSUGNYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-11-5-3-6-13(15-11)10-16-8-4-7-14-12(2)9-16/h3,5-6,12,14H,4,7-10H2,1-2H3.
What are the key properties of 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 219.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64948769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).