[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine

C19H30N2OS — CID 68576679

IUPAC[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C19H30N2OS/c20-16-19(8-13-22-14-9-19)17-4-6-18(7-5-17)23-15-3-12-21-10-1-2-11-21/h4-7H,1-3,8-16,20H2
InChIKeyBJAPIQNEHVMWJF-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.27
Rot. Bonds7

About [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine

[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine (PubChem CID 68576679) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine
PubChem CID68576679
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C19H30N2OS/c20-16-19(8-13-22-14-9-19)17-4-6-18(7-5-17)23-15-3-12-21-10-1-2-11-21/h4-7H,1-3,8-16,20H2
InChIKeyBJAPIQNEHVMWJF-UHFFFAOYSA-N
XLogP3.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine (CID 68576679) is [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine is NCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine?
The InChIKey is BJAPIQNEHVMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c20-16-19(8-13-22-14-9-19)17-4-6-18(7-5-17)23-15-3-12-21-10-1-2-11-21/h4-7H,1-3,8-16,20H2.
What are the key properties of [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine?
[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine has a molecular weight of 334.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine is sourced from PubChem (CID 68576679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).