2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide

C24H27BrN2O2 — CID 121468318

IUPAC2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide
SMILESBr.CC(NC1CCCN1c1ccc(CC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2.BrH/c1-17(21-9-4-7-19-6-2-3-8-22(19)21)25-23-10-5-15-26(23)20-13-11-18(12-14-20)16-24(27)28;/h2-4,6-9,11-14,17,23,25H,5,10,15-16H2,1H3,(H,27,28);1H
InChIKeyNELFYXOTKLRNAO-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide

2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide (PubChem CID 121468318) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide
PubChem CID121468318
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide
SMILESBr.CC(NC1CCCN1c1ccc(CC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2.BrH/c1-17(21-9-4-7-19-6-2-3-8-22(19)21)25-23-10-5-15-26(23)20-13-11-18(12-14-20)16-24(27)28;/h2-4,6-9,11-14,17,23,25H,5,10,15-16H2,1H3,(H,27,28);1H
InChIKeyNELFYXOTKLRNAO-UHFFFAOYSA-N
XLogP5.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide?
The IUPAC name of 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide (CID 121468318) is 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide?
The canonical SMILES for 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide is Br.CC(NC1CCCN1c1ccc(CC(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide?
The InChIKey is NELFYXOTKLRNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2.BrH/c1-17(21-9-4-7-19-6-2-3-8-22(19)21)25-23-10-5-15-26(23)20-13-11-18(12-14-20)16-24(27)28;/h2-4,6-9,11-14,17,23,25H,5,10,15-16H2,1H3,(H,27,28);1H.
What are the key properties of 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide?
2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide has a molecular weight of 455.40 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]acetic acid;hydrobromide is sourced from PubChem (CID 121468318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).