1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine

C16H23N2- — CID 101334672

IUPAC1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine
SMILES[c-]1c(CN2CCCC2)cccc1CN1CCCC1
InChIInChI=1S/C16H23N2/c1-2-9-17(8-1)13-15-6-5-7-16(12-15)14-18-10-3-4-11-18/h5-7H,1-4,8-11,13-14H2/q-1
InChIKeyOAPVDHDIOZCHSU-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.68
Rot. Bonds4

About 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine

1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine (PubChem CID 101334672) has the molecular formula C16H23N2- and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine
PubChem CID101334672
Molecular FormulaC16H23N2-
Molecular Weight243.37 g/mol
Exact Mass243.19
IUPAC Name1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine
SMILES[c-]1c(CN2CCCC2)cccc1CN1CCCC1
InChIInChI=1S/C16H23N2/c1-2-9-17(8-1)13-15-6-5-7-16(12-15)14-18-10-3-4-11-18/h5-7H,1-4,8-11,13-14H2/q-1
InChIKeyOAPVDHDIOZCHSU-UHFFFAOYSA-N
XLogP2.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine?
The IUPAC name of 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine (CID 101334672) is 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine is [c-]1c(CN2CCCC2)cccc1CN1CCCC1.
What is the InChIKey of 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine?
The InChIKey is OAPVDHDIOZCHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2/c1-2-9-17(8-1)13-15-6-5-7-16(12-15)14-18-10-3-4-11-18/h5-7H,1-4,8-11,13-14H2/q-1.
What are the key properties of 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine?
1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine has a molecular weight of 243.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(pyrrolidin-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrrolidine is sourced from PubChem (CID 101334672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).