N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine

C17H28N2OS — CID 62421305

IUPACN-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine
SMILESCCCNCc1ccc(OCCN(C)C2CCSC2)cc1
InChIInChI=1S/C17H28N2OS/c1-3-9-18-13-15-4-6-17(7-5-15)20-11-10-19(2)16-8-12-21-14-16/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyAXPRIUPDJYIZQR-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.00
Rot. Bonds9

About N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine

N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine (PubChem CID 62421305) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine
PubChem CID62421305
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine
SMILESCCCNCc1ccc(OCCN(C)C2CCSC2)cc1
InChIInChI=1S/C17H28N2OS/c1-3-9-18-13-15-4-6-17(7-5-15)20-11-10-19(2)16-8-12-21-14-16/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyAXPRIUPDJYIZQR-UHFFFAOYSA-N
XLogP3.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.00
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-[2-[3-(ethylaminomethyl)phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62420931
N-[[4-[2-[cyclobutylmethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62856752
N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62421119
N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295288
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-N-methyloxolan-3-amine
CID 82753827
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N,2-dimethyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]butan-1-amine
CID 62420375
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-methyl-N-[2-[[2-(propylaminomethyl)-4-pyridinyl]oxy]ethyl]cyclopropanamine
CID 102740576
3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
N-methyl-N-[[4-(propylaminomethyl)phenyl]methyl]cyclopropanamine
CID 55129561

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine?
The IUPAC name of N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine (CID 62421305) is N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine.
What is the SMILES notation for N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine?
The canonical SMILES for N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine is CCCNCc1ccc(OCCN(C)C2CCSC2)cc1.
What is the InChIKey of N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine?
The InChIKey is AXPRIUPDJYIZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-3-9-18-13-15-4-6-17(7-5-15)20-11-10-19(2)16-8-12-21-14-16/h4-7,16,18H,3,8-14H2,1-2H3.
What are the key properties of N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine?
N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine has a molecular weight of 308.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine is sourced from PubChem (CID 62421305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).