1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane

C11H23N3 — CID 18541096

IUPAC1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(CN2CCCC2)CC1
InChIInChI=1S/C11H23N3/c1-12-5-4-8-14(10-9-12)11-13-6-2-3-7-13/h2-11H2,1H3
InChIKeyOFJPFMIWSMLPMK-UHFFFAOYSA-N
MW197.33 g/mol
LogP0.68
Rot. Bonds2

About 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane

1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane (PubChem CID 18541096) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
PubChem CID18541096
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
SMILESCN1CCCN(CN2CCCC2)CC1
InChIInChI=1S/C11H23N3/c1-12-5-4-8-14(10-9-12)11-13-6-2-3-7-13/h2-11H2,1H3
InChIKeyOFJPFMIWSMLPMK-UHFFFAOYSA-N
XLogP0.68
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
1-methyl-4-(2-methylpropyl)-1,4-diazepane
CID 58719890
1,8-dimethyl-4,11-bis(2-methylsulfanylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 102469908
1-(2,2-difluoroethyl)-4-methyl-1,4-diazepane
CID 129297477
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
1,4-dimethyl-1,4-diazecane;ethane
CID 143609892
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
1-methylpiperidine
CID 160757527

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane (CID 18541096) is 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane is CN1CCCN(CN2CCCC2)CC1.
What is the InChIKey of 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane?
The InChIKey is OFJPFMIWSMLPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-12-5-4-8-14(10-9-12)11-13-6-2-3-7-13/h2-11H2,1H3.
What are the key properties of 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane?
1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane has a molecular weight of 197.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 18541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).