4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one

C18H22N2O — CID 82139040

IUPAC4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESNCC(CC(=O)N1CCCC1)c1cccc2ccccc12
InChIInChI=1S/C18H22N2O/c19-13-15(12-18(21)20-10-3-4-11-20)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15H,3-4,10-13,19H2
InChIKeyHQBWCXWOPGIAFV-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.89
Rot. Bonds4

About 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one

4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 82139040) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID82139040
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESNCC(CC(=O)N1CCCC1)c1cccc2ccccc12
InChIInChI=1S/C18H22N2O/c19-13-15(12-18(21)20-10-3-4-11-20)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15H,3-4,10-13,19H2
InChIKeyHQBWCXWOPGIAFV-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one (CID 82139040) is 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one is NCC(CC(=O)N1CCCC1)c1cccc2ccccc12.
What is the InChIKey of 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is HQBWCXWOPGIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c19-13-15(12-18(21)20-10-3-4-11-20)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15H,3-4,10-13,19H2.
What are the key properties of 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one?
4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 282.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 82139040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).