N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride

C16H20ClNOS — CID 3046509

IUPACN-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride
SMILESCNCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-17-12-7-13-18-15-10-5-6-11-16(15)19-14-8-3-2-4-9-14;/h2-6,8-11,17H,7,12-13H2,1H3;1H
InChIKeyNQZKPVDOGGMHBS-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.25
Rot. Bonds7

About N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride

N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride (PubChem CID 3046509) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride
PubChem CID3046509
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride
SMILESCNCCCOc1ccccc1Sc1ccccc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-17-12-7-13-18-15-10-5-6-11-16(15)19-14-8-3-2-4-9-14;/h2-6,8-11,17H,7,12-13H2,1H3;1H
InChIKeyNQZKPVDOGGMHBS-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride?
The IUPAC name of N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride (CID 3046509) is N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride is CNCCCOc1ccccc1Sc1ccccc1.Cl.
What is the InChIKey of N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride?
The InChIKey is NQZKPVDOGGMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.ClH/c1-17-12-7-13-18-15-10-5-6-11-16(15)19-14-8-3-2-4-9-14;/h2-6,8-11,17H,7,12-13H2,1H3;1H.
What are the key properties of N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride?
N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 3046509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).