N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine

C19H29N3O — CID 156528379

IUPACN-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine
SMILESc1ccc2c(c1)CC1(CCOCC1)C2NCNCC1CCCN1
InChIInChI=1S/C19H29N3O/c1-2-6-17-15(4-1)12-19(7-10-23-11-8-19)18(17)22-14-20-13-16-5-3-9-21-16/h1-2,4,6,16,18,20-22H,3,5,7-14H2
InChIKeyAUVJCHXJPGNUKL-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.97
Rot. Bonds5

About N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine

N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine (PubChem CID 156528379) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine.

Molecular Properties

Compound NameN-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine
PubChem CID156528379
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC NameN-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine
SMILESc1ccc2c(c1)CC1(CCOCC1)C2NCNCC1CCCN1
InChIInChI=1S/C19H29N3O/c1-2-6-17-15(4-1)12-19(7-10-23-11-8-19)18(17)22-14-20-13-16-5-3-9-21-16/h1-2,4,6,16,18,20-22H,3,5,7-14H2
InChIKeyAUVJCHXJPGNUKL-UHFFFAOYSA-N
XLogP1.97
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine?
The IUPAC name of N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine (CID 156528379) is N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine.
What is the SMILES notation for N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine?
The canonical SMILES for N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine is c1ccc2c(c1)CC1(CCOCC1)C2NCNCC1CCCN1.
What is the InChIKey of N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine?
The InChIKey is AUVJCHXJPGNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-6-17-15(4-1)12-19(7-10-23-11-8-19)18(17)22-14-20-13-16-5-3-9-21-16/h1-2,4,6,16,18,20-22H,3,5,7-14H2.
What are the key properties of N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine?
N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine has a molecular weight of 315.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidin-2-ylmethyl)-N'-spiro[1,3-dihydroindene-2,4'-oxane]-1-ylmethanediamine is sourced from PubChem (CID 156528379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).