N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine

C17H30N2OS — CID 115987888

IUPACN-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine
SMILESCCCNCc1cccc(OCCN(C)C(C)CSC)c1
InChIInChI=1S/C17H30N2OS/c1-5-9-18-13-16-7-6-8-17(12-16)20-11-10-19(3)15(2)14-21-4/h6-8,12,15,18H,5,9-11,13-14H2,1-4H3
InChIKeyUCQBBDMMXUGXPR-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.25
Rot. Bonds11

About N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine

N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine (PubChem CID 115987888) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine
PubChem CID115987888
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine
SMILESCCCNCc1cccc(OCCN(C)C(C)CSC)c1
InChIInChI=1S/C17H30N2OS/c1-5-9-18-13-16-7-6-8-17(12-16)20-11-10-19(3)15(2)14-21-4/h6-8,12,15,18H,5,9-11,13-14H2,1-4H3
InChIKeyUCQBBDMMXUGXPR-UHFFFAOYSA-N
XLogP3.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.25
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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Related Compounds

N-[[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62419119
N-[[3-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 55074388
N,2-dimethyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]butan-1-amine
CID 62420181
N-methyl-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 55074867
N-[[3-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]methyl]propan-1-amine
CID 62458587
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62455235
N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
CID 113374110

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine (CID 115987888) is N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine is CCCNCc1cccc(OCCN(C)C(C)CSC)c1.
What is the InChIKey of N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is UCQBBDMMXUGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-5-9-18-13-16-7-6-8-17(12-16)20-11-10-19(3)15(2)14-21-4/h6-8,12,15,18H,5,9-11,13-14H2,1-4H3.
What are the key properties of N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine?
N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 310.51 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 115987888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).