1-methyl-4-pyrrolidin-3-yl-1,4-diazepane

C10H21N3 — CID 23282605

IUPAC1-methyl-4-pyrrolidin-3-yl-1,4-diazepane
SMILESCN1CCCN(C2CCNC2)CC1
InChIInChI=1S/C10H21N3/c1-12-5-2-6-13(8-7-12)10-3-4-11-9-10/h10-11H,2-9H2,1H3
InChIKeyHCBJOUHTKYUBCA-UHFFFAOYSA-N
MW183.30 g/mol
LogP-0.01
Rot. Bonds1

About 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane

1-methyl-4-pyrrolidin-3-yl-1,4-diazepane (PubChem CID 23282605) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-pyrrolidin-3-yl-1,4-diazepane
PubChem CID23282605
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name1-methyl-4-pyrrolidin-3-yl-1,4-diazepane
SMILESCN1CCCN(C2CCNC2)CC1
InChIInChI=1S/C10H21N3/c1-12-5-2-6-13(8-7-12)10-3-4-11-9-10/h10-11H,2-9H2,1H3
InChIKeyHCBJOUHTKYUBCA-UHFFFAOYSA-N
XLogP-0.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane?
The IUPAC name of 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane (CID 23282605) is 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane is CN1CCCN(C2CCNC2)CC1.
What is the InChIKey of 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane?
The InChIKey is HCBJOUHTKYUBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-12-5-2-6-13(8-7-12)10-3-4-11-9-10/h10-11H,2-9H2,1H3.
What are the key properties of 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane?
1-methyl-4-pyrrolidin-3-yl-1,4-diazepane has a molecular weight of 183.30 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrrolidin-3-yl-1,4-diazepane is sourced from PubChem (CID 23282605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).