N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine

C25H30N2S — CID 118584916

IUPACN-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine
SMILESc1ccc(SCCCN(CCN2CCCC2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H30N2S/c1-2-11-25(12-3-1)28-20-8-17-27(19-18-26-15-6-7-16-26)24-14-13-22-9-4-5-10-23(22)21-24/h1-5,9-14,21H,6-8,15-20H2
InChIKeyFJERQFMRTPXNRO-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.92
Rot. Bonds9

About N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine

N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine (PubChem CID 118584916) has the molecular formula C25H30N2S and a molecular weight of 390.60 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine
PubChem CID118584916
Molecular FormulaC25H30N2S
Molecular Weight390.60 g/mol
Exact Mass390.21
IUPAC NameN-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine
SMILESc1ccc(SCCCN(CCN2CCCC2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H30N2S/c1-2-11-25(12-3-1)28-20-8-17-27(19-18-26-15-6-7-16-26)24-14-13-22-9-4-5-10-23(22)21-24/h1-5,9-14,21H,6-8,15-20H2
InChIKeyFJERQFMRTPXNRO-UHFFFAOYSA-N
XLogP5.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine?
The IUPAC name of N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine (CID 118584916) is N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine is c1ccc(SCCCN(CCN2CCCC2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine?
The InChIKey is FJERQFMRTPXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2S/c1-2-11-25(12-3-1)28-20-8-17-27(19-18-26-15-6-7-16-26)24-14-13-22-9-4-5-10-23(22)21-24/h1-5,9-14,21H,6-8,15-20H2.
What are the key properties of N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine?
N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine has a molecular weight of 390.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine is sourced from PubChem (CID 118584916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).