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

C13H21NOS — CID 66349257

IUPACN-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCCOCSc1cccc(CNC(C)C)c1
InChIInChI=1S/C13H21NOS/c1-4-15-10-16-13-7-5-6-12(8-13)9-14-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyBLWKKVQLMRFOPA-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.27
Rot. Bonds7

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

N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 66349257) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID66349257
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCCOCSc1cccc(CNC(C)C)c1
InChIInChI=1S/C13H21NOS/c1-4-15-10-16-13-7-5-6-12(8-13)9-14-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyBLWKKVQLMRFOPA-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 82888283
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349053

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine (CID 66349257) is N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine is CCOCSc1cccc(CNC(C)C)c1.
What is the InChIKey of N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is BLWKKVQLMRFOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-15-10-16-13-7-5-6-12(8-13)9-14-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66349257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).