3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane

C13H27N3 — CID 64944982

IUPAC3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(C)(C)C2)C1
InChIInChI=1S/C13H27N3/c1-13(2)11-16(7-4-6-14-13)10-12-5-8-15(3)9-12/h12,14H,4-11H2,1-3H3
InChIKeyNILMVILGCLJWQW-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.01
Rot. Bonds2

About 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane

3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane (PubChem CID 64944982) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
PubChem CID64944982
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(C)(C)C2)C1
InChIInChI=1S/C13H27N3/c1-13(2)11-16(7-4-6-14-13)10-12-5-8-15(3)9-12/h12,14H,4-11H2,1-3H3
InChIKeyNILMVILGCLJWQW-UHFFFAOYSA-N
XLogP1.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
CID 64871665
3-ethyl-3-methyl-1-[(1-methylpiperidin-3-yl)methyl]piperazine
CID 64953729
3,3-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901662
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
CID 64871072
4-[2-(3,3-dimethyl-1,4-diazepan-1-yl)ethyl]morpholine
CID 82243835
3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 164647895
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842
1-(2,2-dimethylpropyl)-3,3-dimethyl-1,4-diazepane
CID 64943217
1-(1,4-dioxan-2-ylmethyl)-3,3-dimethyl-1,4-diazepane
CID 64944195
3,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943274
1-(2-butoxyethyl)-3,3-dimethyl-1,4-diazepane
CID 64870671
3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane
CID 130993760

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane (CID 64944982) is 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane is CN1CCC(CN2CCCNC(C)(C)C2)C1.
What is the InChIKey of 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The InChIKey is NILMVILGCLJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-13(2)11-16(7-4-6-14-13)10-12-5-8-15(3)9-12/h12,14H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane?
3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane has a molecular weight of 225.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64944982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).