N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine

C14H23NOS — CID 113473285

IUPACN-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
SMILESCSCCCOc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-12(2)15-11-13-6-4-7-14(10-13)16-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyJWZHPIUVLBPITF-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.32
Rot. Bonds8

About N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine

N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine (PubChem CID 113473285) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
PubChem CID113473285
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
SMILESCSCCCOc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-12(2)15-11-13-6-4-7-14(10-13)16-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyJWZHPIUVLBPITF-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.32
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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Related Compounds

N-[[3-(2-phenylethoxy)phenyl]methyl]propan-2-amine
CID 39368943
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62455428
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
N,3-dimethyl-N-[2-[3-[(propan-2-ylamino)methyl]phenoxy]ethyl]butan-1-amine
CID 62463806
N-methyl-N-[2-[3-[(propan-2-ylamino)methyl]phenoxy]ethyl]cyclopentanamine
CID 62418135
N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60883728
N-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39372695
N-[[3-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 60883726
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39368949
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine (CID 113473285) is N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine is CSCCCOc1cccc(CNC(C)C)c1.
What is the InChIKey of N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
The InChIKey is JWZHPIUVLBPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)15-11-13-6-4-7-14(10-13)16-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine?
N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 113473285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).